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1.  Crystal structure of 1-benzoyl-3-(4-fluoro­phen­yl)thio­urea 
The title compound, C14H11FN2OS, contains two mol­ecules (A and B) in the asymmetric unit, with different conformations. In mol­ecule A, the dihedral angles between the central thio­urea grouping and the phenyl and fluoro­benzene rings are 28.77 (8) and 41.82 (8)°, respectively, and the dihedral angle between the ring planes is 70.02 (9)°. Equivalent data for mol­ecule B are 8.46 (8), 47.78 (8) and 52.99 (9)°, respectively. Both mol­ecules feature an intra­molecular N—H⋯O hydrogen bond, which closes an S(6) ring. In the crystal, A+B dimers linked by pairs of N—H⋯S hydrogen bonds generate R 2 2(8) loops.
doi:10.1107/S1600536814018376
PMCID: PMC4186107  PMID: 25309204
crystal structure; thio­urea; amide; hydrogen-bonded dimers
2.  2-Chloro-6-(2,3-di­chloro­benzene­sulfonamido)­benzoic acid 
In the title compound, C13H8Cl3NO4S, the aromatic rings are oriented at a dihedral angle of 68.94 (1)° and the mol­ecule adopts a V-shape. An intra­molecular N—H⋯O inter­action generates a six-membered S(6) ring motif. In the crystal, pairs of O—H⋯O hydrogen bonds involving the carb­oxy group link the mol­ecules into inversion dimers with an R 2 2(8) motif. N—H⋯O and non-classical C—H⋯O inter­actions connect the mol­ecules, forming sheets propagating in (100).
doi:10.1107/S1600536813011574
PMCID: PMC3684920  PMID: 23795022
3.  5-Acetyl-3-(5-phenyl-1H-pyrazol-3-yl)-1,3,4-thia­diazol-2(3H)-one monohydrate 
In the title hydrate, C13H10N4O2S·H2O, the dihedral angles between the central pyrazole ring and its pendant phenyl and thia­diazole rings are 9.93 (8) and 4.56 (7)°, respectively. In the crystal, the components are linked by N—H⋯O, O—H⋯N and O—H⋯O hydrogen bonds, generating [100] chains incorporating R 4 4(10) loops. A weak C—H⋯O inter­action helps to consolidate the packing.
doi:10.1107/S1600536813010817
PMCID: PMC3648319  PMID: 23723939
4.  2-[(2-Hy­droxy­naphthalen-1-yl)methyl­idene­amino]-5,6,7,8-tetra­hydro-4H-cyclo­hepta­[b]thio­phene-3-carbonitrile 
Two independent mol­ecules, A and B, comprise the asymmetric unit of the title compound, C21H18N2OS, with the difference in the angle of orientation between the naphthalene ring system and the mean plane of the cyclo­heptyl ring [16.13 (1) in A and 11.48 (5)° in B], being evident. The cyclo­heptyl ring adopts a distorted chair conformation in each mol­ecule with r.m.s. deviations of 0.2345 (4) (A) and 0.2302 (4) Å (B). Intra­molecular O—H⋯N hydrogen bonding generates planar six-membered S(6) loops with r.m.s. deviations of 0.0099 (1) (A) and 0.0286 (1) Å (B).
doi:10.1107/S160053681300007X
PMCID: PMC3569254  PMID: 23424477
5.  2-(Naphthalene-2-sulfonamido)-3-phenyl­propanoic acid 
In the title compound, C19H17NO4S, the phenyl ring and the naphthalene ring system are oriented at a dihedral angle of 4.12 (2)° and the mol­ecule adopts a U-shaped conformation. The Cc—C—N—S (c = carb­oxy) torsion angle is 90.98 (15)°. In the crystal, mol­ecules are linked by O—H⋯O and N—H⋯O hydrogen bonds, resulting in (100) chains incorporating centrosymmetric R 2 2(14) and R 2 2(10) loops. Weak aromatic π–π stacking is also observed [centroid–centroid separations = 3.963 (2) and 3.932 (2) Å].
doi:10.1107/S1600536813000081
PMCID: PMC3569255  PMID: 23424478
6.  1,3-Diethyl-2-sulfanyl­idene-5-(2,4,5-trimeth­oxy­benzyl­idene)-1,3-diazinane-4,6-dione 
The title compound, C18H22N2O5S, is largely planar, with an r.m.s. deviation of 0.0546 (1) Å of atoms from the mean plane through all non-H atoms except for the methyl groups. The benzene and pyrimidine­dione rings are inclined to one another at a dihedral angle of 1.41 (7)°. In the crystal, weak C—H⋯O inter­actions connect the mol­ecules into chains propagating along the b-axis direction.
doi:10.1107/S1600536812049707
PMCID: PMC3588229  PMID: 23476432
7.  cis-Dichloridobis(N,N,N′,N′-tetra­methyl­ethane-1,2-diamine)­platinum(II) 
In the title complex, [PtCl2(C6H16N2)], the PtII atom adopts a distorted cis-PtN2Cl2 square-planar coordination geometry. The five-membered chelate ring adopts a twisted conformation. In the crystal, weak C—H⋯Cl hydrogen bonds link the mol­ecules into (001) sheets.
doi:10.1107/S1600536812048295
PMCID: PMC3588799  PMID: 23468764
8.  (Z)-Ethyl 2-chloro-2-[2-(4-methyl­phen­yl)hydrazinyl­idene]acetate 
The mol­ecule of the title compound, C11H13ClN2O2, is approximately planar (r.m.s. deviation = 0.099 Å for non-H atoms) and adopts a Z conformation about the C=N double bond. In the crystal, mol­ecules are linked by N—H⋯O and C—H⋯O hydrogen bonds to the same O-atom acceptor, forming zigzag chains propagating along [010]. These inter­actions give rise to R 2 1(6) loops.
doi:10.1107/S1600536812046521
PMCID: PMC3589004  PMID: 23476240
9.  1-[(Z)-1-Ferrocenyl­ethyl­idene]thio­carbonohydrazide 
In the title compound, [Fe(C5H5)(C8H11N4S)], the cyclo­penta­dienyl (Cp) rings of the ferrocene unit are close to being eclipsed. They are inclined to one another at an angle of 1.95 (2)° and lie 3.309 (2)Å away from each other. The ethyl­idene­thio­carbonohydrazide fragment is planar, with an r.m.s. deviation of 0.0347 (2) Å from the mean plane of its eight non-H atoms, and makes dihedral angles of 21.78 (1) and 19.97 (1)° with respect to the two Cp rings. The mol­ecule adopts a trans geometry about the C=N double bond. In the crystal, N—H⋯(N/S) and C—H⋯S inter­actions stack the mol­ecules in an inverse fashion along the b axis.
doi:10.1107/S1600536812044078
PMCID: PMC3588708  PMID: 23468673
10.  Ethyl (Z)-2-chloro-2-[2-(4-meth­oxy­phenyl)hydrazin-1-yl­idene]acetate 
The mol­ecule of the title compound, C11H13ClN2O3, is planar (r.m.s. deviation = 0.0587 Å for non-H atoms) and adopts a Z conformation about the C=N double bond. In the crystal, mol­ecules are linked via an N—H⋯O hydrogen bond, forming zigzag chains propagating along [010]. These chains are consolidated by C—H⋯O hydrogen bonds.
doi:10.1107/S1600536812044285
PMCID: PMC3588822  PMID: 23468787
11.  1-(1H-1,2,3-Benzotriazol-1-yl)-2-(4-meth­oxy­phen­yl)ethanone 
In the title compound, C15H13N3O2, the dihedral angle between the benzotriazole ring system (r.m.s. deviation = 0.0124 Å) and the benzene ring is 76.21 (3)°. The meth­oxy C atom deviates from its benzene ring plane by 0.063 (2)Å. In the crystal, inversion dimers linked by pairs of C—H⋯O hydrogen bonds generate R 2 2(12) loops.
doi:10.1107/S1600536812043759
PMCID: PMC3515306  PMID: 23284526
12.  1-(Benzotriazol-1-yl)-2-bromoethanone 
In the title compound C8H6BrN3O, the benzotriazole ring is essentially planar (r.m.s. deviation = 0.0034 Å) and the bromo­acetyl unit is twisted at a dihedral angle of 15.24 (16)° with respect to it. In the crystal, pairs of C—H⋯O hydrogen bondings result in the formation of inversion dimers, forming R 2 2(12) rings, which are connected by further C—H⋯O inter­actions into chains extending along the b-axis direction.
doi:10.1107/S1600536812042900
PMCID: PMC3515272  PMID: 23284492
13.  Ethyl 2-benzene­sulfonamido-4-methyl­penta­noate 
In the title compound, C14H21NO4S, the O—S—O angle is 120.06 (11)°, with the S atom adopting a distorted tetra­hedral geometry. In the crystal, N—H⋯O hydrogen bonds connect the mol­ecules along the a axis, generating an infinite chain. The disordered C atoms of the isobutyl group were refined with the C—C distances restrained to 1.52 (1) Å and the occupancy ratio refined to 0.504 (3):0.496 (3).
doi:10.1107/S1600536812037658
PMCID: PMC3470229  PMID: 23125673
14.  2-Benzene­sulfonamido-3-methyl­butyric acid 
In the crystal structure of the title compound, C11H15NO4S, two independent mol­ecules are present per asymmetric unit; they are dimerized through O—H⋯O hydrogen bonds between their carb­oxy groups to generate R 2 2(8) loops. An intra­molecular N—H⋯O link in one of the mol­ecules closes an S(5) ring. The dimers are linked by N—H⋯O and C—H⋯O hydrogen bonds to form a three-dimensional network. The C atoms of the isopropyl group of one of the mol­ecules are disordered over two orientations in a 3:1 ratio.
doi:10.1107/S1600536812034393
PMCID: PMC3435689  PMID: 22969560
15.  4-Methyl-2-(2-nitro­benzene­sulfon­amido)­penta­noic acid 
In the title compound, C12H16N2O6S, the S atom adopts a distorted tetra­hedral geometry with an O—S—O angle of 119.76 (13)°. The nitro group is twisted by 35.34 (2)° with respect to the aromatic ring; it accepts an N—H⋯O hydrogen bond, resulting in a S(7) motif. In the crystal, N—H⋯O and O—H⋯O hydrogen bonds connect the mol­ecules into an infinite chain along the a axis. The methyl C atoms of the isopropyl group are disordered in a 1:1 ratio.
doi:10.1107/S1600536812033260
PMCID: PMC3415013  PMID: 22905000
16.  4-(4-Bromo­phen­yl)-8-methyl-2-oxo-1,2,3,4,4a,5,6,7-octa­hydro­quinoline-3-carbonitrile 
In the title compound, C17H17BrN2O, the N-containing ring adopts an envelope conformation with the C atom carrying the phenyl ring displaced by −0.531 (9) Å from the plane defined by the remaining five atoms (r.m.s. deviation = 0.0099 Å). The benzene ring is almost orthogonal to the ring to which it is attached, the CCN—C—CPh—CPh torsion angle being −101.3 (7)°. The cyclo­hexene ring is disordered over two conformations in a statistical ratio. The most prominent inter­actions in the crystal are pairs of N—H⋯O hydrogen bonds between inversion-related mol­ecules. The resulting dimers are linked into a three-dimensional architecture by C—H⋯N, C—H⋯Br and C—H⋯π inter­actions.
doi:10.1107/S1600536812029820
PMCID: PMC3414305  PMID: 22904838
17.  2-[1-(1-Oxoindan-2-yl)eth­yl]indan-1-one 
In the title compound, C20H18O2, the fused-ring systems are essentially planar (r.m.s. deviations of the nine fitted atoms = 0.009 and 0.027 Å) and exhibit an orthogonal relationship [dihedral angle = 79.83 (5)°]. To a first approximation, the ketone-O atoms are directed to opposite sides of the mol­ecule. A three-dimensional architecture arises in the crystal packing owing to C—H⋯O, C—H⋯π and π–π inter­actions [between centrosymmetrically related benzene rings with centroid–centroid distance = 3.7647 (10) Å].
doi:10.1107/S1600536812029315
PMCID: PMC3414182  PMID: 22904789
18.  5-Chloro-3,6-dimethyl-1-phenyl-1H,4H-pyrano[2,3-c]pyrazol-4-one 
In the title compound, C14H11ClN2O2, two independent mol­ecules (A and B) comprise the asymmetric unit with the main difference between them being the relative orientation of the pendent phenyl ring with respect to the fused-ring system [dihedral angles = 8.32 (8)° (A) and 28.32 (8)° (B)]. In the crystal, the A mol­ecules are connected into a linear supra­molecular chain along the a axis via C—H⋯O inter­actions and linked to this via C—H⋯Cl inter­actions are the B mol­ecules. The chains are connected into layers in the ab plane by π–π inter­actions between pyrazole (A) and pyran (B) rings, and between pyrazole (B) and pyran (A) rings [centroid–centroid distances = 3.5442 (11) and 3.4022 (10) Å, respectively].
doi:10.1107/S1600536812028528
PMCID: PMC3394042  PMID: 22798907
19.  4-(3-Phenyl-3,3a,4,5-tetra­hydro-2H-benzo[g]indazol-2-yl)benzene­sulfonamide ethanol monosolvate 
In the title compound ethanol monosolvate, C23H21N3O2S·C2H5OH, the dihydro­pyrazole ring is twisted about the Csp 3—Csp 3 bond. Nevertheless, the ring approximates a plane (r.m.s. deviation for the fitted atoms = 0.132 Å) and forms dihedral angles of 5.80 (13) and 12.29 (12)°, respectively, with the fused- and sulfonamide-benzene rings. As the dihydro­pyrazole C-bound phenyl group is roughly perpendicular to the dihydro­pyrazole ring [dihedral angle = 74.04 (15)°; the amino group is orientated to the same side of the mol­ecule], to a first approximation, the mol­ecule has a stunted T-shape. The cyclo­hexene ring adopts a half-chair conformation with the methyl­ene C atom connected to the dihydro­pyrazole ring lying 0.665 (4) Å out of the plane of the five remaining atoms (r.m.s. deviation = 0.050 Å). The components of the asymmetric unit are connected by an O—H⋯O hydrogen bond. Further links between mol­ecules leading to a three-dimensional architecture are of the type N—H⋯O.
doi:10.1107/S1600536812028474
PMCID: PMC3394043  PMID: 22798908
20.  4-Nitro-N-[(E)-thio­phen-2-yl­methyl­idene]aniline 
In the title compound, C11H8N2O2S, there is a twist in the mol­ecule, with the dihedral angle between the five- and six-membered rings being 31.77 (9)°. The nitro group is slightly twisted out of the plane of the benzene ring to which it is attached [O—N—C—C torsion angle = 9.0 (3)°]. The S and N atoms are syn. In the crystal, supra­molecular layers parallel to (-204) are formed by C—H⋯O and C—H⋯N inter­actions. These layers are connected into a three-dimensional architecture by π–π inter­actions occurring between centrosymmetrically related benzene rings [centroid–centroid distance = 3.6020 (11) Å].
doi:10.1107/S1600536812028346
PMCID: PMC3394067  PMID: 22798932
21.  (3Z)-1,1,1-Trifluoro-4-phenyl-4-[(2-{[(1Z)-4,4,4-trifluoro-3-oxo-1-phenyl­but-1-en-1-yl]amino}­eth­yl)amino]­but-3-en-2-one 
In the title compound, C22H18F6N2O2, the five atoms comprising each O=C—C=C—N fragment are almost coplanar (the r.m.s. deviation for the fitted atoms being 0.008 and 0.002 Å) and form a dihedral angle of 47.70 (12)°. The phenyl ring attached to each of the O=C—C=C—N fragments is twisted out of the respective plane with dihedral angles of 64.46 (11) and 61.82 (10)°, respectively. An almost orthogonal relationship for the phenyl rings is indicated by the dihedral angle between them of 78.19 (14)°. The conformation about each ethyl­ene bond is Z, which allows for the formation of intra­molecular N—H⋯O hydrogen bonds which close S(6) loops. The most prominent feature of the crystal packing are N—H⋯O hydrogen bonds that result in supra­molecular chains along the a axis. The F atoms of one –CF3 groups are disordered over three sets of sites with site-occupation factors of 0.318 (4), 0.360 (10) and 0.322 (9).
doi:10.1107/S1600536812028875
PMCID: PMC3394068  PMID: 22798933
22.  8-Methyl-2-oxo-4-(thio­phen-2-yl)-1,2,5,6,7,8-hexa­hydro­quinoline-3-carbonitrile 
In the title compound, C15H14N2OS, the pyridinone ring in the fused-ring system is nearly planar (r.m.s. deviation = 0.011 Å) and the cyclo­hexene ring has a twisted half-boat conformation with the methyl­ene C atom adjacent to the methine C atom deviating by 0.592 (7) Å from the plane defined by the remaining five atoms (r.m.s. deviation = 0.108 Å). The thienyl ring is disordered over two almost coplanar positions of opposite orientation in a 0.649 (4):0.351 (4) ratio, and forms dihedral angles of 51.4 (3) (major component) and 54.2 (3)°, respectively, with the pyridinone ring. In the crystal, inversion-related mol­ecules associate via an eight-membered {⋯HNCO}2 synthon and these are linked into a linear supra­molecular chain along the a axis by weak π–π inter­actions that occur between centrosymmetrically related pyridinone rings [centroid–centroid distance = 3.889 (2) Å].
doi:10.1107/S160053681202836X
PMCID: PMC3394069  PMID: 22798934
23.  (2E)-2-(Thio­phen-2-yl­methyl­idene)-1,2,3,4-tetra­hydro­naphthalen-1-one 
In the title compound, C15H12OS, the cyclo­hexene ring has a twisted boat conformation with the C atom between the ketone and methyl­ene atom and this methyl­ene C atom lying 0.280 (3) and 0.760 (3) Å, respectively, from the plane through the remaining four atoms (r.m.s. deviation = 0.004 Å). The dihedral angle between the benzene and thio­phene rings [21.64 (9)°] indicates an overall twist in the mol­ecule. The thio­phene S and ketone O atoms are anti, an orientation that allows the close approach of these atoms [3.3116 (17) Å] in the crystal structure and which leads to the formation of helical supra­molecular chains along the c axis.
doi:10.1107/S1600536812029169
PMCID: PMC3394074  PMID: 22798939
24.  2-Hy­droxy-2-trifluoro­methyl-3,4-dihydro-2H-1-benzopyran-4-one 
The heterocyclic ring in the title compound, C10H7F3O3, has a half-boat conformation with the hy­droxy-bearing C atom lying 0.595 (3) Å out of the plane of the five remaining atoms (r.m.s. deviation = 0.022 Å) in the direction of the hy­droxy O atom. Linear supra­molecular chains along the a axis, sustained by O—H⋯O hydrogen bonds between the hy­droxy H and ketone O atoms, feature in the crystal packing. These chains are connected into a three-dimensional architecture by C—H⋯O and C—H⋯F contacts.
doi:10.1107/S1600536812029170
PMCID: PMC3394075  PMID: 22798940
25.  2-[(E)-4-Meth­oxy­benzyl­idene]-1,2,3,4-tetra­hydro­naphthalen-1-one 
Two independent mol­ecules (A and B) comprise the asymmetric unit of the title compound, C18H16O2. Mol­ecule B is virtually superimposable upon A. Minor differences are noted in the dihedral angles between the terminal benzene rings of 56.03 (10) and 54.62 (10)°, and in the orientations of meth­oxy groups with respect to the benzene rings to which they are attached [C—O—C—C torsion angles = 169.11 (19) and −172.37 (18)°]. The cyclo­hexene ring of each fused ring system has a screw-boat conformation. In the crystal, C—H⋯π inter­actions assemble mol­ecules into a supra­molecular array in the ab plane.
doi:10.1107/S160053681202805X
PMCID: PMC3393990  PMID: 22798855

Results 1-25 (144)