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1.  Crystal structure of 4-({(1E,2E)-3-[3-(4-fluoro­phen­yl)-1-isopropyl-1H-indol-2-yl]allyl­idene}amino)-1H-1,2,4-triazole-5(4H)-thione 
The asymmetric unit of the title compound comprises two independent mol­ecules which exist in the trans conformation with respect to the methene C= C and the acyclic N=C bonds. In the crystal, mol­ecules are linked via N—H⋯N hydrogen bonds, forming chains along the b-axis direction.
The asymmetric unit of the titled compound, C22H20FN5S, comprises two independent mol­ecules (A and B), both of which have a trans conformation with respect to the methene C=C [1.342 (2) and 1.335 (2) Å] and the acyclic N=C [1.283 (2) and 1.281 (2) Å] bonds. In mol­ecule A, the triazole ring makes dihedral angles of 55.01 (12) and 18.17 (9)° with the benzene and indole rings, respectively. The corresponding dihedral angles for mol­ecule B are 54.54 (11) and 14.60 (10)°, respectively. In the crystal, mol­ecules are consolidated into –A–B–A–B– chains along [010] via N—H⋯N hydrogen bonds. The chains are further linked into layers parallel to the ac plane via π–π inter­actions involving inversion-related triazole rings [centroid–centroid distances = 3.3436 (11)–3.4792 (13) Å].
doi:10.1107/S205698901502201X
PMCID: PMC4719829  PMID: 26870420
crystal structure; 1,2,4-triazole-3-thione; indole; Schiff base; N—H⋯N hydrogen bonds; C—H⋯π inter­actions; π–π inter­actions
2.  Crystal structure of 4-({(1E,2E)-3-[3-(4-fluoro­phen­yl)-1-isopropyl-1H-indol-2-yl]allyl­idene}amino)-5-methyl-1H-1,2,4-triazole-5(4H)-thione 
The title compound exists in a trans conformation with respect to the methene C=C and the acyclic N=C bonds, with the 1,2,4-triazole-5(4H)-thione ring almost normal to the indole and benzene rings. In the crystal, mol­ecules are linked by pairs of N—H⋯S hydrogen bonds, forming inversion dimers with an (8) ring motif.
The title compound, C23H22FN5S, exists in a trans conformation with respect to the methene C=C and the acyclic N=C bonds. The 1,2,4-triazole-5(4H)-thione ring makes dihedral angles of 88.66 (9) and 84.51 (10)°, respectively, with the indole and benzene rings. In the crystal, mol­ecules are linked by pairs of N—H⋯S hydrogen bonds, forming inversion dimers with an R 2 2(8) ring motif. The dimers are linked via C—H⋯π inter­actions, forming chains along [1-10]. The chains are linked via π—π inter­actions involving inversion-related triazole rings [centroid–centroid distance = 3.4340 (13) Å], forming layers parallel to the ab plane.
doi:10.1107/S2056989015020101
PMCID: PMC4645009  PMID: 26594522
crystal structure; 1,2,4-triazole-5(4H)-thione; indole; Schiff base; N—H⋯S hydrogen bonds; C—H⋯π and π–π inter­actions
3.  Synthesis, Structural and Antioxidant Studies of Some Novel N-Ethyl Phthalimide Esters 
PLoS ONE  2015;10(3):e0119440.
A series of N-ethyl phthalimide esters 4(a-n) were synthesized and characterized by spectroscopic studies. Further, the molecular structure of majority of compounds were analysed by single crystal X-ray diffraction studies. The X-ray analysis revealed the importance of substituents on the crystal stability and molecular packing. All the synthesized compounds were tested for in vitro antioxidant activity by DPPH radical scavenging, FRAP and CUPRAC methods. Few of them have shown good antioxidant activity.
doi:10.1371/journal.pone.0119440
PMCID: PMC4351070  PMID: 25742494
4.  Crystal structure of 3-[(4-benzyl­piperazin-1-yl)meth­yl]-5-(thio­phen-2-yl)-2,3-di­hydro-1,3,4-oxa­diazole-2-thione 
The title 1,3,4-oxa­diazole-2-thione derivative, C18H20N4OS2, crystallized with two independent mol­ecules (A and B) in the asymmetric unit. The 2-thienyl rings in both mol­ecules are rotationally disordered over two orientations by approximately 180° about the single C—C bond that connects it to the oxa­diazole thione ring; the ratios of site occupancies for the major and minor components were fixed in the structure refinement at 0.8:0.2 and 0.9:0.1 in mol­ecules A and B, respectively. The 1,3,4-oxa­diazole-2-thione ring forms dihedral angles of 7.71 (16), 10.0 (11) and 77.50 (12)° (mol­ecule A), and 6.5 (3), 6.0 (9) and 55.30 (12)° (mol­ecule B) with the major and minor parts of the disordered thio­phene ring and the mean plane of the adjacent piperazine ring, respectively, resulting in approximately V-shaped conformations for the mol­ecules. The piperazine ring in both mol­ecules adopts a chair conformation. The terminal benzene ring is inclined towards the mean plane of the piperazine ring with N—C—C—C torsion angles of −58.2 (3) and −66.2 (3)° in mol­ecules A and B, respectively. In the crystal, no inter­molecular hydrogen bonds are observed. The crystal packing features short S⋯S contacts [3.4792 (9) Å] and π–π inter­actions [3.661 (3), 3.664 (11) and 3.5727 (10) Å], producing a three-dimensional network.
doi:10.1107/S2056989015002273
PMCID: PMC4350721  PMID: 25844234
crystal structure; 1,3,4-oxa­diazole; piperazin-1-yl; disorder; π–π inter­actions; S⋯S contacts
5.  Crystal structure of (E)-4-{2-[4-(all­yloxy)phen­yl]diazen­yl}benzoic acid 
The title compound has an E conformation about the azo­benzene linkage and the benzene rings are almost coplanar to one another [dihedral angle = 1.36 (7)°]. In the crystal, a combination of O—H⋯O and C—H⋯O hydrogen bonds and C—H⋯π inter­actions leads to the formation of slabs parallel to (001).
The title compound, C16H14N2O3, has an E conformation about the azo­benzene [—N=N– = 1.2481 (16) Å] linkage. The benzene rings are almost coplanar [dihedral angle = 1.36 (7)°]. The O atoms of the carb­oxy­lic acid group are disordered over two sets of sites and were refined with an occupancy ratio of 0.5:0.5. The two disordered components of the carb­oxy­lic acid group make dihedral angles of 1.5 (14) and 3.8 (12)° with the benzene ring to which they are attached. In the crystal, mol­ecules are linked via pairs of O—H⋯O hydrogen bonds, forming inversion dimers. The dimers are connected via C—H⋯O hydrogen bonds, forming ribbons lying parallel to [120]. These ribbons are linked via C—H⋯π inter­actions, forming slabs parallel to (001).
doi:10.1107/S1600536814023745
PMCID: PMC4257410  PMID: 25552976
crystal structure; azo­benzene; benzoic acid; liquid crystal; nematic phase
6.  6-(Hex-5-en­yloxy)naphthalene-2-carb­oxy­lic acid 
The asymmetric unit of the title compound, C17H18O3, comprises three independent mol­ecules with similar geometries. In each mol­ecule, the carbonyl group is twisted away from the napthalene ring system, making dihedral angles of 1.0 (2), 1.05 (19)° and 1.5 (2)°. The butene group in all three mol­ecules are disordered over two sets of sites, with a refined occupancy ratio of 0.664 (6):0.336 (6). In the crystal, mol­ecules are oriented with respect to their carbonyl groups, forming head-to-head dimers via O—H⋯O hydrogen bonds. Adjacent dimers are further inter­connected by C—H⋯O hydrogen bonds into chains along the a-axis direction. The crystal structure is further stabilized by weak C—H⋯π inter­actions.
doi:10.1107/S1600536814010642
PMCID: PMC4051067  PMID: 24940271
7.  Investigation of supramolecular synthons and structural characterisation of aminopyridine-carboxylic acid derivatives 
Background
Co-crystal is a structurally homogeneous crystalline material that contains two or more neutral building blocks that are present in definite stoichiometric amounts. The main advantage of co-crystals is their ability to generate a variety of solid forms of a drug that have distinct physicochemical properties from the solid co-crystal components. In the present investigation, five co-crystals containing 2-amino-6-chloropyridine (AMPY) moiety were synthesized and characterized.
Results
The crystal structure of 2-amino-6-chloropyridine (AMPY) (I), and the robustness of pyridine-acid supramolecular synthon were discussed in four stoichiometry co-crystals of AMPY…BA (II), AMPY…2ABA (III), AMPY…3CLBA (IV) and AMPY…4NBA (V). The abbreviated designations used are benzoic acid (BA), 2-aminobenzoic acid (2ABA), 3-chlorobenzoic acid (3CLBA) and 4-nitrobenzoic acid (4NBA). All the crystalline materials have been characterized by 1HNMR, 13CNMR, IR, photoluminescence, TEM analysis and X-ray diffraction. The supramolecular assembly of each co-crystal is analyzed and discussed.
Conclusions
Extensive N---H · · · N/N---H · · · O/O---H · · · N hydrogen bonds are found in (I-V), featuring different supramolecular synthons. In the crystal structure, for compound (I), the 2-amino-6-chloropyridine molecules are linked together into centrosymmetric dimers by hydrogen bonds to form homosynthon, whereas for compounds (II-V), the carboxylic group of the respective acids (benzoic acid, 2-aminobenzoic acid, 3-chlorobenzoic acid and 4-nitrobenzoic acid) interacts with pyridine molecule in a linear fashion through a pair of N---H · · · O and O---H · · · N hydrogen bonds, generating cyclic hydrogen-bonded motifs with the graph-set notation
, to form heterosynthon. In compound (II), another intermolecular N---H · · · O hydrogen bonds further link these heterosynthons into zig-zag chains. Whereas in compounds (IV) and (V), these heterosynthons are centrosymmetrically paired via N---H · · · O hydrogen bonds and each forms a complementary DADA [D = donor and A = acceptor] array of quadruple hydrogen bonds, with graph-set notation, and .
Electronic supplementary material
The online version of this article (doi: 10.1186/1752-153X-8-31) contains supplementary material, which is available to authorized users.
doi:10.1186/1752-153X-8-31
PMCID: PMC4032391  PMID: 24887234
8.  Investigation of supramolecular synthons and structural characterisation of aminopyridine-carboxylic acid derivatives 
Background
Co-crystal is a structurally homogeneous crystalline material that contains two or more neutral building blocks that are present in definite stoichiometric amounts. The main advantage of co-crystals is their ability to generate a variety of solid forms of a drug that have distinct physicochemical properties from the solid co-crystal components. In the present investigation, five co-crystals containing 2-amino-6-chloropyridine (AMPY) moiety were synthesized and characterized.
Results
The crystal structure of 2-amino-6-chloropyridine (AMPY) (I), and the robustness of pyridine-acid supramolecular synthon were discussed in four stoichiometry co-crystals of AMPY…BA (II), AMPY…2ABA (III), AMPY…3CLBA (IV) and AMPY…4NBA (V). The abbreviated designations used are benzoic acid (BA), 2-aminobenzoic acid (2ABA), 3-chlorobenzoic acid (3CLBA) and 4-nitrobenzoic acid (4NBA). All the crystalline materials have been characterized by 1HNMR, 13CNMR, IR, photoluminescence, TEM analysis and X-ray diffraction. The supramolecular assembly of each co-crystal is analyzed and discussed.
Conclusions
Extensive N---H · · · N/N---H · · · O/O---H · · · N hydrogen bonds are found in (I-V), featuring different supramolecular synthons. In the crystal structure, for compound (I), the 2-amino-6-chloropyridine molecules are linked together into centrosymmetric dimers by hydrogen bonds to form homosynthon, whereas for compounds (II-V), the carboxylic group of the respective acids (benzoic acid, 2-aminobenzoic acid, 3-chlorobenzoic acid and 4-nitrobenzoic acid) interacts with pyridine molecule in a linear fashion through a pair of N---H · · · O and O---H · · · N hydrogen bonds, generating cyclic hydrogen-bonded motifs with the graph-set notation
R228
, to form heterosynthon. In compound (II), another intermolecular N---H · · · O hydrogen bonds further link these heterosynthons into zig-zag chains. Whereas in compounds (IV) and (V), these heterosynthons are centrosymmetrically paired via N---H · · · O hydrogen bonds and each forms a complementary DADA [D = donor and A = acceptor] array of quadruple hydrogen bonds, with graph-set notation R238, R228 and R238.
doi:10.1186/1752-153X-8-31
PMCID: PMC4032391  PMID: 24887234
9.  6-Cyanona­phthalen-2-yl 4-hexyl­benzo­ate 
In the title compound, C24H23NO2, a whole mol­ecule is disordered over two sets of sites with occupancies in a ratio of 0.692 (6):0.308 (6). In the major disorder component, the naphthalene ring system forms a dihedral angle of 68.6 (5)° with the benzene ring. The corresponding angle in the minor component is 81.6 (10)°. In the crystal, mol­ecules are linked into chains propagating along the b-axis direction via weak C—H⋯O hydrogen bonds. The crystal packing is further consolidated by weak C—H⋯π inter­actions.
doi:10.1107/S160053681400909X
PMCID: PMC4011248  PMID: 24860410
10.  Trichodermaerin: a diterpene lactone from Trichoderma asperellum  
The title compound, C20H28O3, known as ‘trichodermaerin’ [systematic name: (4E)-4,9,15,16,16-penta­methyl-6-oxa­tetra­cyclo­[10.3.1.01,10.05,9]hexa­dec-4-ene-7,13-dione], is a diterpene lactone which was isolated from Trichoderma asperellum. The structure has a tetra­cycic 6–5–7–5 ring system, with the cyclo­hexa­none ring adopting a twisted half-chair conformation and the cyclo­pentane ring adopting a half-chair conformation, whereas the cyclo­heptene and tetra­hydro­furan­anone rings are in chair and envelope (with the methyl-substituted C atom as the flap) conformations, respectively. The three-dimensional architecture is stabilized by C—H⋯O inter­actions.
doi:10.1107/S1600536814004632
PMCID: PMC3998585  PMID: 24826124
11.  (E)-2-[4-(Di­ethyl­amino)­styr­yl]-1-methyl­quinolin-1-ium 4-chloro­benzene­sulfonate monohydrate 
The asymmetric unit of the title hydrated salt, C22H25N2 +·C6H4ClO3S−·H2O, comprises two 2-[4-(di­ethyl­amino)­styr­yl]-1-methyl­quinolin-1-ium cations, two 4-chloro­benzene­sul­fon­ate anions and two solvent water mol­ecules. One ethyl group of both cations displays disorder over two positions in a 0.659 (2):0.341 (2) ratio in one mol­ecule and in a 0.501 (2):0.499 (2) ratio in the other. The sulfonate group of one anion is also disordered over two positions in a 0.893 (7):0.107 (7) ratio. The dihedral angle between the mean plane of the quinolinium ring system and that of benzene ring is 10.57 (18)° in one cation and 14.4 (2)° in the other. In the crystal, cations, anions and water mol­ecules are linked into chains along the [010] direction by O—H⋯Osulfonate hydrogen bonds, together with weak C—H⋯Osulfonate and C—H⋯Cl inter­actions. The cations are stacked by π–π inter­actions, with centroid–centroid distances in the range 3.675 (2)–4.162 (3) Å.
doi:10.1107/S1600536814004577
PMCID: PMC3998564  PMID: 24826116
12.  (E)-4-Meth­oxy-N′-(2,4,5-tri­meth­oxy­benzyl­idene)benzohydrazide hemihydrate 
The title compound crystallizes as a hemihydrate, C18H20N2O5·0.5H2O. The mol­ecule exists in an E conformation with respect to the C=N imine bond. The 4-meth­oxy­phenyl unit is disordered over two sets of sites with a refined occupancy ratio of 0.54 (2):0.46 (2). The dihedral angles between the benzene rings are 29.20 (9) and 26.59 (9)°, respectively, for the major and minor components of the 4-meth­oxy-substituted ring. All meth­oxy substituents lie close to the plane of the attached benzene rings [the Cmeth­yl—O—C—C torsion angles range from −4.0 (12) to 3.9 (2)°]. In the crystal, the components are linked into chains propagating along [001] via N—H⋯O and O—H⋯O hydrogen bonds and weak C—H⋯O inter­actions.
doi:10.1107/S1600536814000531
PMCID: PMC3998312  PMID: 24764873
13.  (E)-2-[(2,4,6-Tri­meth­oxy­benzyl­idene)amino]­phenol1  
There are two independent mol­ecules in the asymmetric unit of the title compound, C16H17NO4, with similar conformations but some differences in their bond angles. Each mol­ecule adopts a trans configuration with respect to the methyl­idene C=N bond and is twisted with a dihedral angle between the two substituted benzene rings of 80.52 (7)° in one mol­ecule and 83.53 (7)° in the other. All meth­oxy groups are approximately coplanar with the attached benzene rings, with Cmeth­yl—O—C—C torsion angles ranging from −6.7 (2) to 5.07 (19)°. In the crystal, independent mol­ecules are linked together by O—H⋯N and O—H⋯O hydrogen bonds and a π–π inter­action [centroid–centroid distance of 3.6030 (9) Å], forming a dimer. The dimers are further linked by weak C—H⋯O inter­actions and another π–π inter­action [centroid–centroid distance of 3.9452 (9) Å] into layers lying parallel to the ab plane.
doi:10.1107/S1600536813032996
PMCID: PMC3914096  PMID: 24527001
14.  2-[(E)-2-(4-Eth­oxy­phen­yl)ethen­yl]-1-methyl­quinolinium 4-fluoro­benzene­sulfonate 
In the structure of the title salt, C20H20NO+·C6H4FO3S−, the 4-(eth­oxy­phen­yl)ethenyl unit is disordered over two positions with a refined site-occupancy ratio of 0.610 (6):0.390 (6). The cation is nearly planar, the dihedral angle between the quinolinium and benzene rings being 6.7 (4) and 1.7 (7)° for the major and minor components, respectively. The eth­oxy group is essentially coplanar with the benzene ring [C—O—C—Cmethy = 177.1 (8) and 177.8 (12)° for the major and minor components, respectively]. In the crystal, cations and anions are linked into chains along the b-axis direction by C—H⋯Osulfon­yl weak inter­actions. These chains are further connected into sheets parallel to (001) by C—H⋯Osulfon­yl weak inter­actions. The chains are also stacked along the a axis through π–π inter­actions involving the quinolinium and benzene rings [centroid–centroid distances = 3.636 (5) Å for the major component and 3.800 (9) Å for the minor component]. C—H⋯π inter­actions are also present.
doi:10.1107/S1600536813032509
PMCID: PMC3914062  PMID: 24526963
15.  6-(4-Amino­phen­yl)-2-meth­oxy-4-phenyl­nicotino­nitrile 
In the structure of the title nicotino­nitrile derivative, C19H15N3O, the pyridine ring makes dihedral angles of 11.50 (7) and 43.36 (8)° with the 4-amino­phenyl and phenyl rings, respectively, and the dihedral angle between the phenyl rings is 36.28°. In the crystal, mol­ecules are linked by N—H⋯N hydrogen bonds into wave-like sheets parallel to (10-2). These sheets are stacked by π–π inter­actions between the 4-amino­phenyl rings of adjacent sheets, with centroid–centroid distances of 3.7499 (9) Å. C—H⋯π inter­actions are also present.
doi:10.1107/S1600536813031437
PMCID: PMC3885069  PMID: 24454245
16.  Bis{4-[(E)-2-(1H-indol-3-yl)ethen­yl]-1-methyl­pyridinium} 4-chloro­benzene­sulfonate nitrate 
In the title mixed salt, 2C16H15N2 +·C6H4ClO3S−·NO3 −, one of the cations shows whole mol­ecule disorder over two sets of sites in a 0.711 (7):0.289 (7) ratio. The 4-chorobenzenesulfon­ate anion is also disordered over two orientations in a 0.503 (6):0.497 (6) ratio. The cations are close to planar, the dihedral angles between the pyridinium and indole rings being 1.48 (3)° in the ordered cation, and 5.62 (3) and 2.45 (3)°, respectively, for the major and minor components of the disordered cation. In the crystal, the cations are stacked in an anti­parallel manner approximately along the a-axis direction and linked with the anions via N—H⋯O hydrogen bonds and C—H⋯O inter­actions, generating a three-dimensional network. Weak C—H⋯π and π–π inter­actions [with centroid–centroid distances of 3.561 (2)–3.969 (7) Å] are also observed.
doi:10.1107/S1600536813030080
PMCID: PMC3885032  PMID: 24454207
17.  6-Meth­oxy-4-(2,4,5-tri­meth­oxy­phen­yl)-2,2′-bi­pyridine-5-carbo­nitrile 
In the title 3-cyano­pyridine derivative, C21H19N3O4, the 3-cyano-substituted pyridine ring forms dihedral angles of 2.35 (5) and 41.60 (5)° with the unsubstituted pyridine and 2,4,5-trimeth­oxy-substituted benzene rings, respectively. The dihedral angle between the unsubstituted pyridine and benzene rings is 39.84 (5)°. The meth­oxy groups form Cmeth­yl—O—C—(C,N) torsion angles in the range 0.80 (15)–11.45 (15)°. In the crystal, mol­ecules related by 21 screw axes are linked by weak C—H⋯N hydrogen bonds along [010]. In addition, weak C—H⋯π inter­actions and π–π stacking inter­actions between pyridine rings, with a centroid–centroid distance of 3.6448 (6) Å, are observed.
doi:10.1107/S1600536813023891
PMCID: PMC3790375  PMID: 24098197
18.  Ethyl 2-[(2-oxo-2H-chromen-7-yl)­oxy]acetate 
In the title compound, C13H12O5, the mean plane of the 2H-chromene ring system (r.m.s deviation = 0.026 Å) forms a dihedral angle of 81.71 (6)° with the mean plane of ethyl 2-hy­droxy­acetate moiety (r.m.s deviation = 0.034 Å). In the crystal, C—H⋯O hydrogen bonds result in the formation of zigzag layers parallel to the bc plane.
doi:10.1107/S1600536813005539
PMCID: PMC3629532  PMID: 23634050
19.  7-Hy­droxy­methyl-2-pivaloyl­amino-1,8-naphthyridine 
In the title compound, C14H17N3O2, the mean plane of the 1,8-naphthyridine ring system (r.m.s deviation = 0.020 Å) forms a dihedral angle of 23.4 (1)° with the acetamide moiety (r.m.s deviation = 0.001 Å). The mol­ecular structure is stabilized by an intra­molecular O—H⋯N hydrogen bond, which generates an S(5) ring motif. In the crystal, mol­ecules are linked into inversion dimers by pairs of N—H⋯O hydrogen bonds, generating 18-membered R 2 2(18) ring motifs.
doi:10.1107/S1600536813005527
PMCID: PMC3629533  PMID: 23634051
20.  3-(4-Chloro­phen­yl)-5-(4-eth­oxy­phen­yl)-4,5-dihydro-1H-pyrazole-1-carbothio­amide ethanol monosolvate 
The asymmetric unit of the title compound, C18H18ClN3OS·C2H5OH, comprises a pyrazoline derivative and an ethanol solvent mol­ecule. In the mol­ecule of the pyrazoline derivative, the pyrazole ring adopts an envelope conformation with the C atom bearing the eth­oxy­phenyl substituent as the flap. The dihedral angle between the benzene rings is 74.22 (7)°. The eth­oxy group is coplanar with the attached benzene ring [C—O—C—Cmeth­yl = 175.50 (11)° and r.m.s. deviation = 0.0459 (1) Å for the nine non-H atoms]. In the crystal, the pyrazoline mol­ecules are linked by N—H⋯Oeth­oxy hydrogen bonds into chains along the c axis and are further linked with the solvent ethanol mol­ecules by N—H⋯Oethanol and Oethanol—H⋯S hydrogen bonds. C—H⋯π inter­actions are also present.
doi:10.1107/S1600536813005369
PMCID: PMC3629506  PMID: 23634024
21.  (E)-2-[4-(Diethyl­amino)­styr­yl]-1-ethyl­pyridinium iodide monohydrate 
In the title hydrated salt, C19H25N2 +·I−·H2O, the 4-(diethyl­amino)­phenyl unit of the cation is disordered over two positions in a 0.847 (3):0.153 (3) ratio. The cation is twisted, with dihedral angles between the pyridinium and benzene rings of 11.25 (13) and 10.7 (8)° for the major and minor components, respectively. In the crystal, the three components are linked into a centrosymmetric 2:2:2 unit by O—H⋯I and C—H⋯O hydrogen bonds. π–π inter­actions with centroid–centroid distances of 3.5065 (7)–3.790 (9) Å are also present.
doi:10.1107/S160053681300528X
PMCID: PMC3588554  PMID: 23476625
22.  (Z)-2-Benzyl­idenebenzo[d]thia­zolo[3,2-a]imidazol-3(2H)-one 
The mol­ecule of the title compound, C16H10N2OS, is approximately planar, the dihedral angle between the 1,3-benzothia­zolo[3,2-a]imidazol-3(2H)-one and the benzyl­idene moieties being 4.10 (8)°. A weak intra­molecular C—H⋯S inter­action generates an S(6) ring. No inter­molecular hydrogen bonds are observed in the crystal structure.
doi:10.1107/S1600536812035003
PMCID: PMC3435723  PMID: 22969594
23.  (2E)-3-[4-(Benz­yloxy)phen­yl]-1-(pyridin-3-yl)prop-2-en-1-one 
The title compound, C21H17NO2, exists in an E conformation with respect to the C=C bond. The pyridine ring forms dihedral angles of 5.57 (7) and 82.30 (9)°, respectively, with the central benzene ring and the terminal phenyl ring. The dihedral angle between the benzene and phenyl rings is 87.69 (8)°. No significant inter­molecular inter­actions are observed.
doi:10.1107/S1600536812034897
PMCID: PMC3435737  PMID: 22969608
24.  1-(1,5-Diphenyl-4-phenyl­sulfonyl-1H-pyrazol-3-yl)ethanone 
The asymmetric unit of the title compound, C23H18N2O3S, contains two mol­ecules with comparable geometries. In one mol­ecule, the pyrazole ring forms dihedral angles of 61.65 (11), 47.88 (11) and 63.20 (14)° with the three benzene rings. The corresponding values for the other mol­ecule are 77.19 (11), 43.55 (11) and 63.56 (15)°. In the crystal, both mol­ecules are linked into inversion dimers by pairs of C—H⋯S hydrogen bonds, generating R 2 2(14) loops in each case.
doi:10.1107/S1600536812035027
PMCID: PMC3435738  PMID: 22969609
25.  3-Oxo-3-(piperidin-1-yl)propane­nitrile 
In the title compound, C8H12N2O, the piperidine ring exhibits a chair conformation and its least-squares plane (all atoms) makes a dihedral angle of 32.88 (12)° with the propane­nitrile unit (r.m.s. deviation = 0.001 Å). In the crystal, mol­ecules are linked by C—H⋯O hydrogen bonds, forming chains along [001].
doi:10.1107/S1600536812035015
PMCID: PMC3435739  PMID: 22969610

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