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1.  (E)-1-(2,4-Di­nitro­phen­yl)-2-(3-eth­oxy-4-hy­droxy­benzyl­idene)hydrazine 
The mol­ecule of the title hydrazine derivative, C15H14N4O6, is essentially planar, the dihedral angle between the substituted benzene rings being 2.25 (9)°. The eth­oxy and hy­droxy groups are almost coplanar with their bound benzene ring [r.m.s. deviation = 0.0153 (2) Å for the ten non-H atoms]. Intra­molecular N—H⋯O and O—H⋯Oeth­oxy hydrogen bonds generate S(6) and S(5) ring motifs, respectively. In the crystal, mol­ecules are linked by O—H⋯Onitro hydrogen bonds into chains propagating in [010]. Weak aromatic π–π inter­actions, with centroid–centroid distances of 3.8192 (19) and 4.0491 (19) Å, are also observed.
doi:10.1107/S1600536813033989
PMCID: PMC3914112  PMID: 24527018
2.  (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
3.  3-(Adamantan-1-yl)-4-ethyl-1-{[4-(2-meth­oxy­phen­yl)piperazin-1-yl]meth­yl}-1H-1,2,4-triazole-5(4H)-thione 
In the title compound, C26H37N5OS, the piperazine ring adopts a chair conformation. The triazole ring forms dihedral angles of 67.85 (9) and 59.41 (9)° with the piperazine and benzene rings, respectively, resulting in an approximate V-shaped conformation for the mol­ecule. An intra­molecular C—H⋯O hydrogen bond generates an S(6) ring motif. The crystal structure features C—H⋯π inter­actions, producing a two-dimensional supramolecular architecture.
doi:10.1107/S1600536813032789
PMCID: PMC3914072  PMID: 24526973
4.  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
5.  2-[(E)-2-(4-Hy­droxy-3-meth­oxy­phen­yl)ethen­yl]-1-methylpyridinium 4-bromo­benzene­sulfonate monohydrate 
The title salt crystallized as the monohydrate C15H16NO2 +·C6H4BrSO3 −·H2O. The cation exists in an E conformation with respect to the ethynyl bond and is essentially planar, with a dihedral angle of 6.52 (14)° between the pyridinium and the benzene rings. The hy­droxy and meth­oxy substituents are coplanar with the benzene ring to which they are attached, with an r.m.s. deviation of 0.0116 (3) Å for the nine non-H atoms [Cmeth­yl—O—C—C torsion angle = −0.8 (4)°]. In the crystal, the cations and anions are stacked by π–π inter­actions, with centroid–centroid distances of 3.7818 (19) and 3.9004 (17) Å. The cations, anions and water mol­ecules are linked by O—H⋯O hydrogen bonds and weak C—H⋯O inter­actions, forming a three-dimensional network.
doi:10.1107/S1600536813031917
PMCID: PMC3885091  PMID: 24454267
6.  3-(Adamantan-1-yl)-1-[(4-benzyl­piperazin-1-yl)meth­yl]-4-ethyl-1H-1,2,4-triazole-5(4H)-thione 
In the title compound, C26H37N5S, the piperazine ring adopts a chair conformation with the exocyclic N—C bonds in pseudo-equatorial orientations. The piperazine ring (all atoms) subtends dihedral angles of 79.47 (9) and 73.07 (9)° with the triazole and benzene rings, respectively, resulting in an approximate U-shape for the mol­ecule. No significant inter­molecular inter­actions are observed in the crystal.
doi:10.1107/S1600536813031127
PMCID: PMC3885067  PMID: 24454243
7.  N-(Adamantan-1-yl)-1,2,3,4-tetra­hydro­iso­quinoline-2-carbo­thio­amide 
In the title compound, C20H26N2S, the N-containing six-membered ring adopts a boat conformation and the dihedral angle between the thio­carbamide group and the benzene ring is 49.67 (9)°. An intra­molecular C—H⋯S hydrogen bond generates an S(6) ring motif. The N—H group is sterically hindered and there are no significant inter­molecular inter­actions beyond van der Waals contacts.
doi:10.1107/S1600536813031516
PMCID: PMC3885068  PMID: 24454244
8.  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
9.  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
10.  N-(4-Acetyl­phen­yl)-4-meth­oxy­benzene­sulfonamide 
The title compound, C15H15NO4S, was obtained by the condensation of 4-amino­aceto­phenone and 4-meth­oxy­benzene­sulfonyl chloride. The dihedral angle between the benzene rings is 86.56 (9)° and the mol­ecule has an approximate V-shaped conformation. The C atom of the meth­oxy group is roughly coplanar with its attached ring [deviation = 0.177 (3) Å], as is the methyl C atom of the acetyl group with its ring [deviation = 0.065 (2) Å]. An intra­molecular C—H⋯O inter­action generates an S(6) ring. In the crystal, N—H⋯O and C—H⋯O hydrogen bonds link the mol­ecules into [010] chains. Weak C—H⋯π inter­actions are also observed.
doi:10.1107/S1600536813029875
PMCID: PMC3885030  PMID: 24454205
11.  1-Methyl-4-[(E)-2-(3-hy­droxy-4-meth­oxy­phen­yl)ethen­yl]pyridinium 4-bromo­benzene­sulfonate monohydrate 
In the title hydrated salt, C15H16NO2 +·C6H4BrO3S−·H2O, the cation exists in an E conformation with respect to the ethenyl bond and is almost planar, with a dihedral angle of 2.62 (12)° between the planes of the pyridinium and benzene rings. The meth­oxy substituent deviates slightly from the plane of its attached benzene ring [Cmeth­yl—O—C—C torsion angle = −11.6 (6)°]. In the crystal, the cations, anion and water mol­ecules are linked together into chains along [010] by O—H⋯O hydrogen bonds and weak C—H⋯O inter­actions. There is a short Br⋯O contact [3.029 (2) Å]. The crystal structure also features C—H⋯π inter­actions involving the benzene ring of the anion.
doi:10.1107/S1600536813027244
PMCID: PMC3884297  PMID: 24454073
12.  Poly[μ5-(4-meth­oxy­benzene­sulfonato)-sodium] 
In the title complex, [Na(C7H7O4S)]n, the NaI ion is coord­inated in a slightly distorted penta­gonal-bipyramidal environment by seven O atoms [Na—O = 2.3198 (16)–2.5585 (17) Å]. The 4-methoxybenzenesulfonate anions act as bis-chelating and bridging ligands, forming a two-dimensional polymer parallel to (001), which is further linked into a three-dimensional network by weak C—H⋯O hydrogen bonds.
doi:10.1107/S1600536813025919
PMCID: PMC3790362  PMID: 24098184
13.  (E)-2-[4-(Di­ethyl­amino)­styr­yl]-1-methyl­quinolinium 4-fluoro­benzene­sulfonate monohydrate 
In the title hydrated molecular salt, C22H25N2 +·C6H4FO3S−·H2O, the cation displays whole mol­ecule disorder over two sets of sites in a 0.780 (5):0.220 (5) ratio. The quinolinium ring system is essentially planar, with r.m.s. deviations of 0.0162 and 0.0381 Å for the major and minor disorder components, respectively. The dihedral angles between the mean plane of the quinolinium ring system and the benzene ring are 5.1 (3) and 7.7 (11)°, respectively, for the major and minor components in the cation. In the crystal, cations, anions and water mol­ecules are linked into chains along [010] by O—H⋯O hydrogen bonds and are further connected into a three-dimensional network by weak C—H⋯O and C—H⋯F inter­actions. In addition, π–π inter­actions with centroid–centroid distances of 3.634 (3), 3.702 (5) and 3.838 (5) Å are observed.
doi:10.1107/S1600536813023532
PMCID: PMC3790381  PMID: 24098203
14.  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
15.  Racemic 2′-hydroxy-4′,4′-dimethylpyran-1,5-dihydroxyxanthone monohydrate 
The title xanthone (systematic name: 3,6,11-trihy­droxy-1,1-dimethyl-2,3-di­hydro­chromeno[2,3-f]chromen-7-one monohydrate), known as pruniflorone N, crystallized as a monohydrate, C18H16O6·H2O. The three ring systems of the xanthone skeleton are approximately coplanar, with an r.m.s. deviation of 0.0270 (1) Å from the plane through the 14 non-H atoms. The O atoms of the two hy­droxy substituents on the benzene rings also lie close to this plane, with deviations of 0.019 (1) and 0.070 (1) Å. The 2′-hy­droxy-4′,4′-di­methyl­pyran ring is disordered over two positions with a 0.798 (3):0.202 (3) site-occupancy ratio. An intra­molecular O—H⋯O hydrogen bond generates an S(6) ring motif. In the crystal, the xanthone and water mol­ecules are linked into a three-dimensional network by O—H⋯O hydrogen bonds and weak C—H⋯O inter­actions. π–π inter­actions, with centroid–centroid distances of 3.5982 (7), 3.6081 (7) and 3.6456 (7) Å, are also observed.
doi:10.1107/S1600536813021223
PMCID: PMC3884455  PMID: 24427082
16.  3-(4-Amino­phen­yl)-5-(4-meth­oxy­phen­yl)-4,5-di­hydro-1H-pyrazole-1-carbo­thio­amide 
In the mol­ecule of title pyrazoline derivative, C17H18N4OS, the pyrazole ring adopts an envelope conformation with the flap atom, which bears the meth­oxy­phenyl substituent, displaced by 0.0750 (12) Å from the plane through the other ring atoms. The two substituted benzene rings make a dihedral angle of 70.59 (6)°. The meth­oxy group is twisted slightly with respect to the attached benzene ring [Cmeth­yl—O—C—C torsion angle = −8.84 (15)°]. An intra­molecular N—H⋯N hydrogen bond occurs. In the crystal, the pyrazoline mol­ecules are linked by N—H⋯O and N—H⋯S hydrogen bonds into zigzag layers parallel to the bc plane and stacked along the a axis by π–π inter­actions with centroid–centroid distances of 3.4690 (7) and 3.5792 (7) Å. C—H⋯π inter­actions are also present.
doi:10.1107/S1600536813018096
PMCID: PMC3793732  PMID: 24109319
17.  1-(2,4-Di­nitro­phen­yl)-2-[(E)-2,4,5-tri­meth­oxy­benzyl­idene]hydrazine 
The title compound, C16H16N4O7, is close to being planar, with a dihedral angle of 3.15 (11)° between the benzene rings. The meth­oxy groups at the ortho- and para-positions of the 2,4,5-tri­meth­oxy­phenyl group are almost coplanar with the ring [deviations of the C atoms = 0.017 (2) and −0.025 (2) Å, respectively], whereas the meta-meth­oxy group deviates slightly [C-atom displacement = 0.162 (2) Å]. Both the ortho- and para-nitro groups are close to being coplanar with their attached ring [dihedral angles = 7.81 (12) and 8.56 (11)°, respectively]. An intra­molecular N—H⋯O hydrogen bond generates an S(6) ring motif. In the crystal, inversion dimers linked by pairs of N—H⋯O hydrogen bonds involving the same H atom as the intra­molecular bond generate R 2 2(12) loops. The dimers are linked by weak C—H⋯O inter­actions into sheets parallel to the (10-4) plane and the sheets are stacked by π–π inter­actions, with a centroid–centroid distance of 3.5974 (14) Å.
doi:10.1107/S1600536813018345
PMCID: PMC3793714  PMID: 24109301
18.  Methyl 3-[(6-nitro-4-oxo-3-phenyl-3,4-di­hydro­quinazolin-2-yl)sulfan­yl]propano­ate 
In the title compound, C18H15N3O5S, the approximately planar quinazoline ring system [maximum deviation = 0.097 (3) Å] forms a dihedral angle of 76.53 (19)° with the phenyl ring. The terminal -C(=O)—O—C group is disordered over two sets of sites with a site-occupancy ratio of 0.811 (17):0.189 (17). In the crystal, mol­ecules are linked via weak C—H⋯O hydrogen bonds into sheets parallel to the ac plane.
doi:10.1107/S1600536813016127
PMCID: PMC3770384  PMID: 24046669
19.  (2E)-1-(Pyridin-2-yl)-3-(2,4,5-tri­meth­oxy­phen­yl)prop-2-en-1-one 
The title heteroaryl chalcone derivative, C17H17NO4, is close to planar: the dihedral angle between the pyridine and benzene rings is 3.71 (11)° and the meth­oxy C atoms deviate from their attached ring by 0.046 (3), −0.044 (2) and 0.127 (3) Å. The disposition of the pyridine N atom and the carbonyl group is anti [N—C—C—O = −177.7 (2)°]. In the crystal, mol­ecules are linked by weak C—H⋯N and C—H⋯O inter­actions into (100) sheets and an aromatic π–π stacking inter­action between the pyridine and benzene ring, with a centroid–centroid separation of 3.7036 (14) Å also occurs.
doi:10.1107/S1600536813015821
PMCID: PMC3770358  PMID: 24046643
20.  (E)-1-(2-Amino­phen­yl)-3-(thio­phen-2-yl)prop-2-en-1-one 
The mol­ecule of the title heteroaryl chalcone derivative, C13H11NOS, exists in a trans-configuaration and is almost planar with a dihedral angle of 3.73 (8)° between the phenyl and thio­phene rings. An intra­molecular N—H⋯O hydrogen bond generates an S(6) ring motif. In the crystal, two adjacent mol­ecules are linked into a dimer in an anti-parallel face-to-face manner by a pair of C—H⋯O inter­actions. Neighboring dimers are further linked into chains along the c-axis direction by N—H⋯N hydrogen bonds.
doi:10.1107/S1600536813014189
PMCID: PMC3772449  PMID: 24046592
21.  4-[(E)-(4-Eth­oxy­benzyl­idene)amino]­phenol 
The mol­ecule of the title compound, C15H15NO2, adopts a trans conformation with respect to the methyl­idene C=N bond and is twisted with a dihedral angle of 26.31 (5)° between the two substituted benzene rings. The eth­oxy group is almost coplanar with the bound benzene ring with a C—O—C—C torsion angle of −179.08 (9)°. In the crystal, mol­ecules are linked by O—H⋯N hydrogen bonds and weak C—H⋯O inter­actions into chains propagating in the [011] and [01-1] directions. C—H⋯π inter­actions are also present.
doi:10.1107/S1600536813012580
PMCID: PMC3685059  PMID: 23795078
22.  2-Amino-6-methyl-5-{5-[(naphthalen-2-yl­oxy)meth­yl]-1,3,4-oxadiazol-2-ylsulfan­yl}-4-(3-nitro­phen­yl)pyridine-3-carbonitrile 
The asymmetric unit of the title compound, C26H18N6O4S, contains two independent mol­ecules (A and B). The dihedral angles between the oxadiazole ring and naphthalene ring system are 42.59 (14) and 6.88 (14) Å in mol­ecules A and B, respectively. The dihedral angles between the pyridine and benzene rings in A and B are 65.53 (13 )and 87.67 (13) Å, respectively. In the crystal, mol­ecules A and B are linked through a pair of N—H⋯N hydrogen bonds involving one -NH2 group H atom and second pair of N—H⋯N hydrogen bonds involving the other -NH2 group H atom, forming an –ABAB– ribbon along [100] containing R 2 2(8) and R 2 2(12) ring motifs. These ribbons are further connected by weak C—H⋯N, C—H⋯O and C—H⋯π inter­actions, resulting in a three-dimensional network. The crystal studied was a non-merohedral twin with refined components 0.906 (1):0.094 (1).
doi:10.1107/S1600536813005837
PMCID: PMC3629525  PMID: 23634043
23.  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
24.  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
25.  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

Results 1-25 (1297)