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1.  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.
PMCID: PMC3247609  PMID: 22219914
2.  Dichloridobis[3-(4-chloro­phen­yl)-2,N,N-trimethyl-2,3-di­hydro-1,2,4-oxa­diazole-5-amine-κN 4]platinum(II)–4-chloro­benzaldehyde (1/1) 
In the title 1:1 co-crystal, [PtCl2(C11H14ClN3O)2]·C7H5ClO, the coordination polyhedron of the PtII atom is slightly distorted square-planar with the chloride and 2,3-di­hydro-1,2,4-oxa­diazole ligands mutually trans, as the Pt atom lies on an inversion center. The 4-chloro­benzaldehyde mol­ecules are statistically disordered about an inversion centre with equal occupancies for the two positions. The PtII complex forms a three-dimensional structure through C—H⋯Cl and weaker C—H⋯O inter­actions with the 4-chloro­benzaldehyde mol­ecule.
PMCID: PMC3793686  PMID: 24109273
3.  6-(4-Chloro­phen­yl)-3-methyl­imidazo[2,1-b]thia­zole 
In the title compound, C12H9ClN2S, the imidazo[2,1-b]thia­zole fragment is planar (r.m.s. deviation = 0.003 Å), and the benzene ring is twisted slightly [by 5.65 (6)°] relative to this moiety. In the crystal, mol­ecules are linked by π–π stacking inter­actions into columns along [010]. The mol­ecules within the columns are arranged alternatively by their planar rotation of 180°. Thus, in the columns, there are the two types of π–π stacking inter­actions, namely, (i) between two imidazo[2,1-b]thia­zole fragments [inter­planar distance = 3.351 (2) Å] and (ii) between an imidazo[2,1-b]thia­zole fragment and the phenyl ring [inter­planar distance = 3.410 (5) Å]. There are no short contacts between the columns.
PMCID: PMC3884351  PMID: 24454127
4.  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.
PMCID: PMC3050215  PMID: 21522689
5.  7-Chloro-4-[(E)-2-(4-methoxy­benzyl­idene)hydrazin-1-yl]quinoline monohydrate 
The organic mol­ecule in the title hydrate, C17H14ClN3O·H2O, has a small but significant twist from planarity, as seen in the dihedral angle of 12.10 (17)° between the quinoline and benzene rings. The conformation about the C=N bond is E. Chains along the b axis are formed in the crystal structure aided by water–quinoline O—H⋯N (× 2) and hydrazone–water N—H⋯O hydrogen bonds. Layers of these chains stack along the a axis via C—H⋯π and π–π inter­actions [ring centroid–ring centroid distance = 3.674 (2) Å]. C—H⋯O inter­actions are also present.
PMCID: PMC2983656  PMID: 21580437
6.  4′-(4-Chloro­phen­yl)-3′-(4-meth­oxy­phen­yl)-3,4-dihydro-1H,4′H-spiro­[acridine-2,5′-isoxazol]-1-one 
In the title compound, C28H21ClN2O3, the quinoline ring system is essentially planar with a maximum deviation of 0.0436 (17) Å. The isoxazole and cyclo­hexane rings adopt envelope conformations. The isoxazole ring is almost orthogonal to both the quinoline ring system and the cyclo­hexane ring, making dihedral angles of 85.75 (8) and 81.46 (9) °, respectively. The O atom deviates signifigantly from the six-membered carbocyclic ring by 0.3947 (16) Å. In the crystal, mol­ecules are linked into inversion dimers via pairs of C—H⋯O inter­actions, resulting in R 2 2(24) ring motifs.
PMCID: PMC3515270  PMID: 23284490
7.  Decacarbonyl-1κ3 C,2κ3 C,3κ4 C-bis­[tris­(3-chloro­phen­yl)phosphine]-1κP,2κP-triangulo-triruthenium(0) monohydrate 
The asymmetric unit of the title triangulo-triruthenium compound, [Ru3(C18H12Cl3P)2(CO)10]·H2O, consists of one triangulo-triruthenium complex and one disordered water solvent molecule. Two of the 3-chloro­phenyl rings are disordered over two positions with refined site occupancies of 0.671 (3)/0.329 (3) and 0.628 (3)/0.372 (3). The water mol­ecule is disordered over two positions with refined site occupancies of 0.523 (7) and 0.477 (7). Two equatorial carbonyl groups have been substituted by the two monodentate phosphine ligands, leaving one equatorial and two axial carbonyl substituents on the two Ru atoms. The remaining Ru atom carries two equatorial and two axial terminal carbonyl ligands. In the crystal structure, mol­ecules are linked into columns along the a axis by inter­molecular C—H⋯Cl and C—H⋯O hydrogen bonds. The mol­ecular structure is stabilized by weak intra­molecular C—H⋯O hydrogen bonds.
PMCID: PMC2979284  PMID: 21579061
8.  N-(4-Chloro­phen­yl)-2-(8-quinol­yloxy)acetamide monohydrate 
In the title compound, C17H13ClN2O2·H2O, the dihedral angle between the quinoline ring system and the benzene ring is 13.0 (1)°. An intra­molecular N—H⋯O hydrogen bond may influence the mol­ecular conformation. In the crystal structure, acetamide mol­ecules are linked to water mol­ecules via inter­molecular O—H⋯ N and N—H⋯O hydrogen bonds and in turn linked into chains along [010] via O—H⋯O hydrogen bonds.
PMCID: PMC3007349  PMID: 21588294
9.  (2-Chloro­phen­yl)(diphenyl­phosphor­yl)methanol 
The title compound, C19H16ClO2P, was obtained by the reaction of diphenyl­phosphine oxide with 2-chloro­benzaldehyde. The mol­ecule has a tetra­hedral structure at the P atom. The dihedral angle between the phenyl rings attached to the P atom is 80.4 (1)°. The mol­ecules are linked together by inter­molecular O—H⋯O and C—H⋯O hydrogen-bonding inter­actrions. The crystal studied was an inversion twin.
PMCID: PMC2915293  PMID: 21200800
10.  2-Amino-4-(2-chloro­phen­yl)-7,7-di­methyl-5-oxo-5,6,7,8-tetra­hydro-4H-chromene-3-carbonitrile hemihydrate 
The asymmetric unit of the title compound, C18H17ClN2O2·0.5H2O, contains two organic mol­ecules and one solvent water mol­ecule. In each organic mol­ecule, the cyclo­hexene ring adopts an envelope conformation with the C atom connecting the two methyl groups on the flap; the 4H-pyran ring is nearly planar [maximum deviation = 0.113 (3) Å in one mol­ecule and 0.089 (3) Å in the other mol­ecule] and is approximately perpendicular to the chloro­phenyl ring [dihedral angle = 86.43 (15)° in one mol­ecule and 89.73 (15)° in the other mol­ecule]. Inter­molecular N—H⋯N, N—H⋯O, O—H⋯O and O—H⋯Cl hydrogen bonding is present in the crystal.
PMCID: PMC3297884  PMID: 22412687
11.  Ethyl 2-(4-chloro­phen­yl)-1-phenyl-1H-benzimidazole-5-carboxyl­ate 
In the title compound, C22H17ClN2O2, the essentially planar benzimidazole ring system [maximum deviation = 0.012 (2) Å] forms dihedral angles of 28.69 (6) and 63.65 (7)°, respectively, with the phenyl and chloro-substituted benzene rings. The dihedral angle between the phenyl and benzene rings is 64.23 (8)°. In the crystal, mol­ecules are linked into a zigzag chain along the a axis by inter­molecular C—H⋯O hydrogen bonds. C—H⋯π inter­actions are also present.
PMCID: PMC3379429  PMID: 22719627
12.  {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.
PMCID: PMC3772451  PMID: 24046594
13.  3-(4-Chloro­phen­yl)quinazolin-4(3H)-one 
In the title compound, C14H9ClN2O, the quinazoline unit is essentially planar, with a mean deviation from the least-squares plane defined by the ten constituent ring atoms of 0.027 (2) Å. The dihedral angle between the mean plane of the quinazoline ring system and the 4-chloro­phenyl ring is 44.63 (5)°. In the crystal, mol­ecules are linked by inter­molecular C—H⋯N and C—H⋯O hydrogen bonds, forming infinite chains of alternating R22(6) dimers and R22(14) ring motifs.
PMCID: PMC3200588  PMID: 22058942
14.  6-(2-Chloro­benz­yl)-1-(4-chloro­phen­yl)-7-hy­droxy-2,3-dihydro-1H-imidazo[1,2-a]pyrimidin-5-one 
The title compound, C19H15Cl2N3O2, was obtained by a one-step cyclo­condensation of 2-amino-1-(4-chloro­phen­yl)imidazoline with diethyl (2-chloro­benz­yl)malonate under basic conditions. In the crystalline state, the mol­ecule exists as the 7-hy­droxy-5-oxo tautomer. The dihedral angles between the fused imidazopyrimidine and aromatic chloro­phenyl and chloro­benzyl rings are 14.2 (1) and 70.7 (1)°, respectively. The conformation of the mol­ecule is influenced by the intra­molecular C—H⋯O and C—H⋯N hydrogen bonds, giving a nearly planar five-ring fused system [maximum deviation from the mean plane = 0.296 (2) Å]. In the crystal structure, strong inter­molecular O—H⋯O hydrogen bonds link the mol­ecules into chains along the c axis. These chains are further stabilized by weak C—H⋯Cl and π–π inter­actions [centroid–centroid distance = 3.6707 (12) Å].
PMCID: PMC3009369  PMID: 21588948
15.  1-Benzoyl-3-(4-chloro­phen­yl)thio­urea dichloro­methane hemisolvate 
In the title hemisolvate, C14H11ClN2OS·0.5CH2Cl2, an anti disposition is found for the thione and ketone atoms, as well as the N—H H atoms; the dichloro­methane C atom lies on a twofold axis. The central chromophore (including the two adjacent ipso C atoms) is planar (r.m.s. deviation = 0.021 Å) owing to the presence of an intra­molecular N—H⋯O hydrogen bond, which closes an S(6) loop. Significant twists are evident in the mol­ecule, the dihedral angles between the central moiety and the phenyl and benzene rings being 29.52 (7) and 40.02 (7)°, respectively. In the crystal, eight-membered {⋯HNC= S}2 synthons with twofold symmetry form via N—H⋯S hydrogen bonds. The dimers are connected into a supra­molecular chain along [111] by C—H⋯O inter­actions. The chains stack along the c axis, forming columns which define channels in which the occluded dichloro­methane mol­ecules reside.
PMCID: PMC3588922  PMID: 23476158
16.  6-(4-Chloro­phen­yl)-2-isobutyl­imidazo[2,1-b][1,3,4]thia­diazole 
In the title compound, C14H14ClN3S, the imidazo[2,1-b][1,3,4]thia­diazole system is essentially planar, with a maximum deviation of 0.006 (2) Å. The dihedral angle between the imidazo[2,1-b][1,3,4]thia­diazole and chloro­phenyl rings is 5.07 (8)°. In the crystal, there are no classical hydrogen bonds but stabilization is provided by weak π–π [centroid–centroid distance = 3.5697 (11) Å] and C—H⋯π inter­actions.
PMCID: PMC3050343  PMID: 21522707
17.  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.
PMCID: PMC3008004  PMID: 21588740
18.  5-(4-Chloro­phen­yl)-1-methyl-3-phenyl-3,6,8,9-tetra­hydro­pyrazolo­[3,4-b]thio­pyrano[4,3-d]pyridine 
The title compound, C22H18ClN3S, was synthesized by the reaction of 4-chloro­benzaldehyde, tetra­hydro­thio­pyran-4-one and 3-methyl-1-phenyl-1H-pyrazol-5-amine in acetic acid without a catalyst. The pyridine and pyrazole rings are almost coplanar, the dihedral angle between their mean planes being 2.50 (1)°. The thio­pyran ring exhibits an envelope conformation. The crystal packing is stabilized by inter­molecular C—H⋯Cl hydrogen bonds and by C—H⋯π and π–π inter­actions [centroid–centroid distances of 3.825 (2) Å between pyridine rings and 3.557 (2) Å between pyrazole and pyridine rings.
PMCID: PMC3200927  PMID: 22059005
19.  1-(2-Chloro­phen­yl)-3-(2-ethyl­hexa­noyl)thio­urea 
In the title compound, C15H21ClN2OS, the central chromophore moiety (C2N2OS) is approximately planar, with a maximum deviation of −0.027 (1) Å, and is oriented at a dihedral angle of 86.7 (1)° with respect to the chloro­phenyl ring. An intra­molecular N—H⋯O hydrogen bond stabilizes the mol­ecular conformation. In the crystal, mol­ecules associate via N—H⋯S hydrogen bonds, forming inversion dimers with motif R 2 2(8). These dimers are further connected by N—H⋯O hydrogen bonds, forming R 2 2(12) dimers. As a result, hydrogen-bonded chains running along [110] are formed. C—H⋯S inter­actions also occur. The terminal two C atoms of the butyl chain are disordered over two positions with an occupancy ratio of 0.54:0.46.
PMCID: PMC3793726  PMID: 24109313
20.  1,3-Dibenzyl-2-(2-chloro­phen­yl)-4-methyl­imidazolidine 
In the title compound, C24H25ClN2, the methine, methyl­ene and methyl C atoms of the methyl-substituted imidazolidine ring are disordered over two sets of sites with a refined occupancy ratio of 0.834 (4):0.166 (4). Each disordered ring assumes an envelope conformation with an N atom as the flap. The pendant benzyl rings are oriented equatorially with respect to the imidazolidine ring. The chloro­phenyl ring is inclined to the mean plane of the four planar atoms of the major component of the imidazolidine ring by 76.27 (12)°. The dihedral angles between the chloro­phenyl ring and the two benzyl rings are 55.31 (9) and 57.50 (8)°; the dihedral angle between these latter rings is 71.59 (9)°. In the crystal, mol­ecules are linked by C—H⋯Cl inter­actions and a number of weak C—H⋯π inter­actions, involving all three aromatic rings, forming a three-dimensional structure.
PMCID: PMC3589010  PMID: 23476246
21.  2-[(E)-2-(4-Chloro­phen­yl)ethen­yl]-1-methylpyridinium iodide monohydrate1  
In the title compound, C14H13ClN+·I−·H2O, the cation is nearly planar and exists in an E configuration; the dihedral angle between the pyridinium and benzene rings is 0.98 (17)°. The cations stack in an anti-parallel manner along the a axis through two π–π inter­actions between the pyridinium and benzene rings [centroid–centroid distances 3.569 (2) and 3.6818 (13) Å, respectively]. The cation, anion and water mol­ecule are linked into a chain along the a axis by weak C—H⋯O and C—H⋯I inter­actions together with O—H⋯I hydrogen bonds and the chains are further connected into a three-dimensional network.
PMCID: PMC2959251  PMID: 21201095
22.  1-(4-Chloro­phen­yl)piperazine-1,4-diium tetra­chlorido­zincate(II) monohydrate 
In the crystal structure of the title compound, (C10H15ClN2)[ZnCl4]·H2O, the Zn atom is coordinated by four Cl atoms in a tetrahedral geometry. The water mol­ecules and the 1-(4-chloro­phen­yl)piperazine-1,4-diium cations inter­act with the [ZnCl4]2− anions through O—H⋯Cl, N—H⋯Cl, N—H⋯O and C—H⋯Cl hydrogen bonds (five simple and one bifurcated). Inter­molecular π–π stacking inter­actions are present between adjacent aromatic rings of 1-(4-chloro­phenyl)­piperazine-1,4-diium cations (the centroid–centroid distance is 3.453 Å).
PMCID: PMC2961817  PMID: 21202751
23.  Ethyl 2-[1-(4-chloro­phen­yl)-2,5-dioxo-1,2,3,5-tetra­hydro­imidazo[1′,2′:1,2]pyrimidino[5,4-b][1]benzofuran-3-yl]acetate 
The asymmetric unit of the title compound, C22H16ClN3O5, consists of two crystallographically independent mol­ecules. The fused rings of the imidazo[1,2-a]benzo[4,5]furo[3,2-d]pyrimidine system are nearly coplanar and the chlorophenyl rings are twisted with respect to the two pyrimidinone ring systems by 71.00 (2) and 62.59 (2)°. The C atoms of the ethyl side chain are disordered and were refined using a split model. In the crystal structure, the mol­ecules are connected via weak intra- and inter­molecular C—H⋯O inter­actions are present. The ethyl group in one molecule is disordered over two positions, with site occupancy factors 0.55 and 0.45; in the other molecule only the methyl group is disordered over two positions, with site occupancy factors 0.6 and 0.4.
PMCID: PMC2915365  PMID: 21200883
24.  12-(4-Chloro­phen­yl)-9,9-dimethyl-9,10-dihydro-8H-benzo[a]xanthen-11(12H)-one 
The title compound, C25H21ClO2, was synthesized via the three-component coupling of 4-chloro­benzaldehyde, 2-naphthol and 5,5-dimethyl­cyclo­hexane-1,3-dione. The pyran ring adopts a boat conformation, while the cyclo­hexenone ring is in an envelope conformation. The 4-chloro­phenyl ring is almost perpendicular to the pyran ring [dihedral angle = 87.39 (1)°]. In the crystal, mol­ecules are connected by inter­molecular C—H⋯O hydrogen bonds.
PMCID: PMC2983494  PMID: 21580318
25.  1-[6-Chloro-4-(2-chloro­phen­yl)-2-methyl-3-quinol­yl]ethanone 
The title compound, C18H13Cl2NO, features an essentially planar quinoline ring system (r.m.s. deviation = 0.023 Å) with the acetyl [C—C—C—O torsion angle = −78.27 (17)°] and benzene [C—C—C—C torsion angle = 110.11 (14)°] substituents being twisted out of the plane; the dihedral angle formed between the mean planes of these two substituents is 58.01 (8)°. The acetyl O and benzene-bound Cl atoms lie to opposite sides of the mol­ecule. Centrosymmetric aggregates mediated by pairs of C—H⋯O contacts are found in the crystal structure, and these are connected into a two-dimensional array in the (01) plane via Cl⋯O [3.0508 (11) Å] inter­actions.
PMCID: PMC3007567  PMID: 21588316

Results 1-25 (96138)