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1.  4-{[(E)-(4-Chloro­phen­yl)methyl­idene]amino}-3-{2-[4-(2-methyl­prop­yl)phen­yl]eth­yl}-1H-1,2,4-triazole-5(4H)-thione 
The asymmetric unit of the title compound, C21H23ClN4S, contains nine crystallographically independent mol­ecules, labelled A to I. The orientation of the 2-[4-(2-methyl­prop­yl)phen­yl]ethyl unit with respect to the rest of the mol­ecule is significantly different in mol­ecules E, F, H and I compared to the other independent mol­ecules. The isobutyl group of mol­ecule B is disordered over two orientations, with occupancies of 0.764 (7) and 0.236 (7). The benzene rings of the chloro­phenyl and methyl­propyl­phenyl units form dihedral angles of 21.90 (11) and 71.47 (11)°, respectively, with the triazole ring in mol­ecule A [9.15 (11) and 80.37 (11)° in B, 7.14 (11) and 84.06 (11)° in C, 25.76 (11) and 76.59 (11)° in D, 13.68 (11) and 76.82 (10)° in E, 8.38 (11) and 69.77 (10)° in F, 30.34 (11) and 78.12 (11)° in G, 21.20 (11) and 71.58 (10)° in H, and 27.65 (11) and 65.23 (11)° in I]. In each independent mol­ecule, a C—H⋯S hydrogen bond is observed. The crystal packing is stabilized by N—H⋯S and C—H⋯S hydrogen bonds, and by C—H⋯π inter­actions involving the methyl­propyl­phenyl ring.
doi:10.1107/S160053680901650X
PMCID: PMC2969595  PMID: 21583109
2.  2-(4-Chloro­phen­yl)-4,5-diphenyl-1-(prop-2-en-1-yl)-1H-imidazole 
The title compound, C24H19ClN2, crystallizes with two independent mol­ecules in the asymmetric unit. The prop-2-enyl substituents on the imidazole rings adopt similar conformations in the two mol­ecules. The 4-and 5-substituted phenyl rings and the benzene ring make dihedral angles of 67.06 (8), 5.61 (8) and 41.09 (8)°, respectively, with the imadazole ring in one mol­ecule and 71.53 (8), 28.85 (8) and 41.87 (8)°, respectively, in the other. The crystal structure features C—H⋯π inter­actions and weak π–π stacking inter­actions [centroid–centroid distances = 3.6937 (10) and 4.0232 (10) Å] between the chloro­phenyl rings, which form a three-dimensional supramolecular structure.
doi:10.1107/S1600536813012592
PMCID: PMC3685034  PMID: 23795053
3.  {2-[(1,3-Benzo­thia­zol-2-yl)meth­oxy]-5-fluoro­phen­yl}(4-chloro­phen­yl)methanone 
The asymmetric unit of the title compound, C21H13ClFNO2S, contains two independent mol­ecules with similar conformations. In the mol­ecules, the thia­zole ring is essentially planar [maximum atomic deviations = 0.014 (4) and 0.023 (5) Å] and is oriented with respect to the fluoro­phenyl ring and chloro­phenyl rings at 9.96 (18) and 70.39 (18)° in one mol­ecule and at 7.50 (18) and 68.43 (18)° in the other; the dihedral angles between the fluoro­phenyl and chloro­phenyl rings are 64.9 (2) and 64.6 (2)°, respectively. Inter­molecular C—H⋯O and C—H⋯F hydrogen bonds stabilize the three-dimensional supra­molecular architecture. Weak C—H⋯π and π–π inter­actions [centroid–centroid distance = 3.877 (3) Å] lead to a criss-cross mol­ecular packing along the c axis.
doi:10.1107/S1600536813014621
PMCID: PMC3772451  PMID: 24046594
4.  2-(1H-1,3-Benzodiazol-2-ylsulfan­yl)-1-(4-chloro­phen­yl)ethanone 
The mol­ecule in the structure of the title compound, C15H11ClN2OS, displays two planar residues [r.m.s. deviation = 0.014 Å for the benzimidazole residue, and the ketone group is co-planar with the benzene ring to which it is attached forming a O—C—C—C torsion angle of −173.18 (14) °] linked at the S atom. The overall shape is based on a twisted V, the dihedral angle formed between the two planes being 82.4 (2) °. The amine-H atom is bifurcated, forming N—H⋯O and N—H⋯S hydrogen bonds leading to dimeric aggregates. These are linked into a supra­molecular chain along the c axis via C—H⋯π hydrogen bonds. Chains form layers in the ab plane being connected along the c axis via weak π–π inter­actions [3.9578 (8) Å] formed between centrosymmetrically related chloro-substituted benzene rings.
doi:10.1107/S160053681103666X
PMCID: PMC3201531  PMID: 22064924
5.  3-(4-Chloro­phen­yl)-1-(4-nitro­phen­yl)benzo[f]quinoline 
In the title compound, C25H15ClN2O2, the pyridine ring is inclined at angles of 6.89 (7), 4.24 (9) and 66.98 (4)° with respect to the naphthalene, chloro­phenyl and nitro­phenyl rings, respectively. The two substituent aromatic rings make a dihedral angle of 71.1 (1)° with one another. C—H⋯π and π–π stacking are present in the crystal structure; the π–π stacking [centroid–centroid distance between the pyridyl rings of adjacent mol­ecules= 3.7838 (11) Å] links the mol­ecules into dimers, while the C—H⋯Cg type π–ring inter­actons link the mol­ecules into a chain structure along c.
doi:10.1107/S1600536809031122
PMCID: PMC2970097  PMID: 21577547
6.  2-Amino-4-(4-chloro­phen­yl)-5,6-dihydro­benzo[h]quinoline-3-carbonitrile–3-amino-1-(4-chloro­phen­yl)-9,10-dihydro­phenanthrene-2,4-dicarbonitrile (1/4) 
The asymmetric unit of the 1:4 title co-crystal of 2-amino-4-(4-chloro­phen­yl)-5,6-dihydro­benzo[h]quinoline-3-carbonitrile and 3-amino-1-(4-chloro­phen­yl)-9,10-dihydro­phenanthrene-2,4-dicarbonitrile, 0.2C20H14ClN3·0.8C22H14ClN3, has the atoms of the fused-ring system and those of the amino, cyano and chloro­phenyl substitutents overlapped. The fused-ring system is buckled owing to the ethyl­ene linkage in the central ring. There are two independent overlapped mol­ecules in the asymmetric unit. In one independent mol­ecule, the two flanking aromatic rings are twisted by 24.4 (1)° and the ring of the chloro­phenyl substituent is twisted by 87.3 (1)° relative to the amino- and cyano-bearing aromatic ring. In the second mol­ecule, the respective dihedral angles are 26.1 (1) and 57.8 (1)°. The two independent mol­ecules are linked by N—H⋯N hydrogen bonds into dimers.
doi:10.1107/S1600536811040529
PMCID: PMC3247609  PMID: 22219914
7.  1-(3-Chloro­phen­yl)-2-methyl-4-nitro-1H-imidazole-5-carboxamide 
In the crystal structure of the title compound, C11H9ClN4O3, pairs of N—H⋯N(imidazole) hydrogen bonds connect the mol­ecules into centrosymmetric dimers, which are further connected by N—H⋯O(carbamo­yl) hydrogen bonds into C(4) chains along [010]. Inter­play of these two kinds of hydrogen bonds connect the mol­ecules into layers perpendicular to [101]. The imidazole [maximum deviation 0.0069 (9) Å] and phenyl rings are inclined at a dihedral angle of 58.44 (6)°; the nitro group is almost coplanar [dihedral angle 5.8 (2)°] with the imidazole ring while the carbamoyl group is almost perpendicular [70.15 (13)°] to it.
doi:10.1107/S1600536811036609
PMCID: PMC3201265  PMID: 22058768
8.  2-[2-(3-Chloro­phen­yl)-2-oxoeth­yl]-4-hy­droxy-3-(3-meth­oxy­benzo­yl)-2H-1λ6,2-benzothia­zine-1,1-dione 
In the title mol­ecule, C24H18ClNO6S, the heterocyclic thia­zine ring adopts a half chair conformation with the S and N atoms displaced by 0.318 (3) and 0.387 (3) Å, respectively, on the opposite sides from the mean plane formed by the remaining ring atoms. The benzene rings of the benzothia­zin unit and meth­oxy­benzoyl group are more or less coplanar, the dihedral angle between the mean planes of these rings being 12.37 (10)° while the chloro­phenyl ring is inclined at 81.87 (4) and 73.30 (5)°, respectively, to these rings. The mol­ecular structure is consolidated by intra­molecular O—H⋯O and C—H⋯N inter­actions and the crystal packing is stabilized by weak inter­molecular C—H⋯O hydrogen bonds.
doi:10.1107/S1600536812009014
PMCID: PMC3343952  PMID: 22590033
9.  (2E)-3-(3-Bromo­phen­yl)-1-(4-chloro­phen­yl)prop-2-en-1-one: a non-merohedral twin 
In the title compound, C15H10BrClO, the mol­ecule adopts an E configuration with respect to the C=C double bond and the dihedral angle between the aromatic ring planes is 3.98 (16)°. In the crystal, inversion dimers linked by pairs of C—H⋯O bonds are seen and weak π–π stacking [centroid–centroid separation = 3.8776 (19) Å] may further consolidate the structure. The crystal studied was a non-merohedral twin with a ratio of the twin components of 0.9093 (13):0.0907 (13). The twin operation is a twofold rotation around c*.
doi:10.1107/S1600536809027615
PMCID: PMC2977300  PMID: 21583601
10.  (2R,3R)-N-(4-Chloro­phen­yl)-2,3-dihydr­oxy-N′-(5-phenyl-1,3,4-thia­diazol-2-yl)succinamide 
In the structure of the title compound, C18H15ClN4O4S, the dihedral angle between the two benzene rings is 1.4 (3)°. The angle between the phenyl ring and thia­diazole ring is 5.8 (4)°. The conformations of the N—H and C=O bonds are anti with respect to each other. In the crystal structure, mol­ecules are linked by inter­molecular O—H⋯N, N—H⋯O and O—H⋯O hydrogen bonds, forming a three-dimensional network.
doi:10.1107/S1600536810007919
PMCID: PMC2983857  PMID: 21580609
11.  (E)-3-(4-Chloro­phen­yl)-2-phenyl­prop-2-enoic acid 
In the title mol­ecule, C15H11ClO2, the mean planes of the benzene and phenyl rings are inclined at 69.06 (11)° with respect to each other. The crystal structure is stablized by strong inter­molecular O—H⋯O hydrogen bonds between the acid groups of pairs of mol­ecules related by inversion centers.
doi:10.1107/S1600536809021904
PMCID: PMC2969502  PMID: 21582844
12.  Ethyl 1-sec-butyl-2-(4-chloro­phen­yl)-1H-benzimidazole-5-carboxyl­ate 
In the title compound, C20H21ClN2O2, the ethyl 1H-benzimidazole-5-carboxyl­ate ring system, excluding the methyl­ene and methyl H atoms, is almost planar, with a maximum deviation of 0.055 (1) Å, and makes a dihedral angle of 40.63 (4)° with the benzene ring. The sec-butyl group is disordered over two positions, with refined site occupancies of 0.855 (4) and 0.145 (4). In the crystal, mol­ecules are linked into chains along [010] via inter­molecular C—H⋯O hydrogen bonds and are further inter­connected by C—H⋯Cl inter­actions into two-dimensional networks parallel to (001). The crystal structure is further consolidated by C—H⋯π inter­actions.
doi:10.1107/S1600536810033945
PMCID: PMC3008004  PMID: 21588740
13.  1-(4-Chloro­phen­yl)-2-[4-hy­droxy-3-(3-meth­oxy­benzo­yl)-1,1-dioxo-2H-1λ6,2-benzothia­zin-2-yl]ethanone 
In the title mol­ecule, C24H18ClNO6S, the heterocyclic thia­zine ring adopts a half-chair conformation with the S and N atoms displaced by 0.406 (5) and 0.444 (5) Å, respectively, on opposite sides of the mean plane formed by the remaining ring atoms. The meth­oxy­benzoyl and the chloro­phenyl rings lie roughly parallel to each other, with a dihedral angle between the mean planes of these rings of 8.86 (10)°. The mol­ecular structure is consolidated by intra­molecular O—H⋯O and C—H⋯O inter­actions and the crystal packing is stabilized by inter­molecular O—H⋯O and C—H⋯Cl hydrogen bonds.
doi:10.1107/S160053681201029X
PMCID: PMC3344017  PMID: 22589926
14.  (Z)-3-(9-Anthryl)-1-(4-chloro­phen­yl)-2-(4-nitro-1H-imidazol-1-yl)prop-2-en-1-one 
In the title compound, C26H16ClN3O3, the dihedral angle between the anthracene mean plane and imidazole ring is 64.75 (2)°. In the crystal, π–π inter­actions between anthracene fragments lead to the formation of stacks of mol­ecules propagating in [100]. The short distance between the carbonyl groups of symmetry-related molecules [C⋯O = 2.985 (2) Å] indicates the existence of dipole–dipole inter­actions. The crystal packing also exhibits short inter­molecular contacts between the nitro groups and Cl atoms [Cl⋯O = 3.181 (2) Å].
doi:10.1107/S1600536809014676
PMCID: PMC2977789  PMID: 21583925
15.  (2E)-3-(4-Chloro­phen­yl)-1-(2,4-dimethyl­quinolin-3-yl)prop-2-en-1-one 
Two independent mol­ecules comprise the asymmetric unit of the title compound, C20H16ClNO, which differ in the orientation of the chalcone residue with respect to the quinoline ring [the C—C—C(=O)—C torsion angles are 69.5 (2) and 86.0 (2)°]. The configuration about each of the ethyl­ene bonds [1.342 (2) and 1.338 (2) Å] is E. The three-dimensional crystal structure is stabilized by a combination of C—H⋯O, C—H⋯N, C—H⋯π inter­actions and π–π contacts between the independent mol­ecules [Cg(C6 of quinoline)⋯Cg(C6 of quinoline) = 3.6719 (11) Å].
doi:10.1107/S1600536811007835
PMCID: PMC3099908  PMID: 21754086
16.  (E)-1-{4-[(E)-3-Chloro­benzyl­idene­amino]­phen­yl}-3-(3-chloro­phen­yl)prop-2-en-1-one 
In the title mol­ecule, C22H15Cl2NO, the dihedral angles between the central aromatic ring and the N- and C=O-bonded rings are 43.13 (13) and 0.80 (14)°, respectively. The dihedral angle between the terminal rings is 43.15 (14)°. The major twist occurs about the Car—N bond [Car—Car—N=C = 42.3 (4)°; ar is aromatic].
doi:10.1107/S1600536811013778
PMCID: PMC3089170  PMID: 21754515
17.  (Z)-3-(4-Chloro­phen­yl)-1-(2,4-difluoro­phen­yl)-2-(1H-1,2,4-triazol-1-yl)prop-2-en-1-one 
The asymmetric unit of the title compound, C17H10ClF2N3O, contains three independent mol­ecules. In each mol­ecule, the C=C bond has a cis conformation with respect to the triazole and chloro­phenyl groups. The dihedral angles formed by the triazole ring with the diflurophenyl and chloro­phenyl benzene rings, respectively, are 20.10 (14) and 73.22 (15), 25.31 (15) and 84.44 (15), and 16.44 (13) and 61.72 (14)° in the three mol­ecules while the dihedral angles between the benzene rings are 66.54 (13), 85.82 (12) and 58.37 (12)°.
doi:10.1107/S1600536812022118
PMCID: PMC3379402  PMID: 22719600
18.  (E)-1-(4-Amino­phen­yl)-3-(2-chloro­phen­yl)prop-2-en-1-one 
The title compound, C15H12ClNO, a substituted chalcone, adopts an E configuration with respect to the C=C bond of the enone unit. The mol­ecule is not planar, as can be seen from the dihedral angle of 28.9 (2)° between the two rings which are twisted from each other. The enone segment of the mol­ecule is not coplanar with the chloro­phenyl ring, making a dihedral angle of 23.4 (3)° with it. The amino group is also not coplanar with the ring to which it is bound, making a dihedral angle of 35 (4)°. In the crystal structure, adjacent mol­ecules are linked by N—H⋯O inter­actions into one-dimensional infinite chains along the c axis, and are further stacked as one-dimensional zigzag chains down the b axis, forming two-dimensional extended networks parallel to the bc plane.
doi:10.1107/S1600536808030456
PMCID: PMC2959457  PMID: 21201210
19.  N-(4-chloro­benzo­yl)-N-(2-chloro­phen­yl)-O-[2-(2-nitro­phen­yl)acet­yl]hydroxyl­amine 
In the title hydroxamic acid derivate, C21H14N2O5Cl2, the nitro-substituted benzene ring forms dihedral angles of 66.0 (2) and 59.6 (2)°, with the p-chloro and o-chloro-substituted benzene rings, respectively. The dihedral angle between the two chloro-substituted benzene rings is 64.2 (2) Å. In the crystal, weak C—H⋯O hydrogen bonds link the mol­ecules along [010]. The crystal studied was an inversion twin with refined components in the ratio 0.60 (7):0.40 (7).
doi:10.1107/S1600536812040883
PMCID: PMC3515174  PMID: 23284401
20.  N′-[(E)-1-(4-Chloro­phen­yl)ethyl­idene]-2-[4-(2-methyl­prop­yl)phen­yl]propano­hydrazide 
The asymmetric unit of the title compound, C21H25ClN2O, contains four crystallographically independent mol­ecules, which differ mainly in the orientation of the isobutyl groups. The benzene rings are almost orthogonal to each other, forming dihedral angles of 87.40 (6), 88.69 (6), 84.88 (6) and 85.12 (6)° in the four mol­ecules. The crystal structure is stabilized by inter­molecular N—H⋯O and C—H⋯O hydrogen bonds, together with C—H⋯π inter­actions.
doi:10.1107/S1600536808039226
PMCID: PMC2967938  PMID: 21581626
21.  (E)-3-(2-Chloro­phen­yl)-1-(3-methoxy­phen­yl)prop-2-en-1-one 
The title compound, C16H13ClO2, adopts an E configuration with respect to the double bond of the propenone unit. The two benzene rings are twisted slightly from each other, making a dihedral angle of 7.14 (5)°. The mol­ecules are arranged in stacks, in which adjacent mol­ecules are related by inversion symmetry and form π–π inter­actions with a centroid–centroid distance of 3.7098 (6) Å. C—H⋯O and C—H⋯π inter­actions are formed between neighbouring mol­ecules.
doi:10.1107/S1600536808021910
PMCID: PMC2962150  PMID: 21203232
22.  2′-Amino-1′-(4-chloro­phen­yl)-1,7′,7′-trimethyl-2,5′-dioxo-5′,6′,7′,8′-tetra­hydrospiro­[indoline-3,4′(1′H)-quinoline]-3′-carbonitrile dimethyl­formamide solvate dihydrate 
In the mol­ecule of the title compound, C26H23ClN4O2·C3H7NO·2H2O, the indole and dihydro­pyridine rings are planar and make a dihedral angle of 89.86 (7)°. The dihydro­pyridine ring forms a dihedral angle of 79.95 (7)° with the attached benzene ring. In the crystal structure, inter­molecular N—H⋯O and O—H⋯O hydrogen bonds link the mol­ecules. Intermolecular C—H⋯N and C—H⋯Cl interactions are also present.
doi:10.1107/S1600536809010551
PMCID: PMC2968848  PMID: 21582586
23.  1-(4-{2-[(E)-3-(4-Chloro­phen­yl)-3-oxo­prop-1-en-1-yl]phen­oxy}but­yl)-1H-indole-3-carbaldehyde 
In the title compound, C28H24ClNO3, the dihedral angles between the central benzene ring and the indole ring system and the chlorobenzene ring are 70.81 (5) and 78.62 (5)°, respectively. The mol­ecular structure is stabilized by a weak intra­molecular C—H⋯O inter­action. In the crystal, pairs of C—H⋯O hydrogen bonds link the mol­ecules into inversion dimers with an R 2 2(14) motif.
doi:10.1107/S1600536813002456
PMCID: PMC3569833  PMID: 23424579
24.  2-[6-(4-Chloro­phen­yl)imidazo[2,1-b][1,3]thia­zol-2-yl]-N′-[(E)-4-meth­oxy­benzyl­idene]acetohydrazide 
In the imidazo[2,1-b][1,3]thia­zole group of the title compound, C21H17ClN4O2S, the dihedral angle between the thia­zole and imidazole rings is 1.9 (2)°. The mean plane of this group makes dihedral angles of 5.5 (2) and 39.9 (2)° with the benzene rings of the chloro­phenyl and meth­oxy­phenyl groups, respectively. The dihedral angle between these two benzene rings is 34.4 (2)°. In the crystal, mol­ecules are connected to each other by inter­molecular N—H⋯O hydrogen bonds along the b axis, generating a C(4) chain. Weak C—H⋯π inter­actions also occur.
doi:10.1107/S1600536810052359
PMCID: PMC3050215  PMID: 21522689
25.  (E)-3-(3-Chloro­phen­yl)-1-(4-methoxy­phen­yl)prop-2-en-1-one 
The title mol­ecule, C16H13ClO2, is trans with respect to the C=C double bond. The dihedral angles between the mean plane of the prop-2-en-1-one unit and those of the 3-chloro- and 4-meth­oxy-substituted benzene rings are 20.93 (9) and 20.42 (10)°, respectively, and the dihedral angle between the mean planes of the two benzene rings is 40.96 (5)°. The crystal structure is stabilized by weak inter­molecular C—H⋯O hydrogen bonds, forming chains along the b axis.
doi:10.1107/S1600536810017150
PMCID: PMC2979640  PMID: 21579435

Results 1-25 (185796)