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1.  (Z)-Ethyl 3-[bis­(4-chloro-3-ethyl-1-methyl-1H-pyrazol-5-yl­carbon­yl)amino]-3-(4-chloro­phen­yl)-2-cyano­propanoate 
The title compound, C26H25Cl3N6O4, was prepared by the reaction of (Z)-ethyl 3-amino-3-(4-chloro­phen­yl)-2-cyano­acrylate and 4-chloro-3-ethyl-1-methyl-1H-pyrazole-5-carbonyl chloride. The dihedral angles between the chloro­benzene and the two pyrazole rings are 59.8 (2) and 33.3 (2)°. The two pyrazole rings are oriented to each other at a dihedral angle of 84.7 (2)°. The crystal packing is governed by inter­molecular C—H⋯O inter­actions, resulting in a three-dimensional network. The ethyl groups are disordered over two positions, with site-occupancy factors of 0.71/0.29 and 0.51/0.49.
PMCID: PMC2968925  PMID: 21582596
2.  1-(4-Bromo­phen­yl)-3-(3-chloro­propan­oyl)thio­urea 
The title compound, C10H10BrClN2OS, adopts a trans–cis conformation with respect to the position of the 3-chloro­propanoyl and 4-bromo­phenyl groups, respectively, against the thiono C=S bond across their C—N bonds. The benzene ring makes a dihedral angle of 9.55 (16)° with the N2CS thio­urea moiety. Intra­molecular N—H⋯O and C—H⋯S hydrogen bonds occur. In the crystal, mol­ecules are linked into chains along the c-axis direction by N—H⋯S, C—H⋯S and C—H⋯O hydrogen bonds.
PMCID: PMC4051006  PMID: 24940263
3.  N-(2-Chloro­phen­yl)-1-(4-chloro­phen­yl)formamido 3-(2-nitrophenyl)­propano­ate 
In the title hydroxamic acid derivative, C22H16Cl2N2O5, the nitro-substituted benzene ring forms dihedral angles of 26.95 (15) and 87.06 (15)°, with the 4-chloro- and 2-chloro-substituted benzene rings, respectively. The dihedral angle between the chloro-substituted benzene rings is 68.19 (13)°. The O atoms of the nitro group were refined as disordered over two sets of sites with equal occupancies. In the crystal, weak C—H⋯O(=C) hydrogen bonds link mol­ecules along [100].
PMCID: PMC3589069  PMID: 23476305
4.  Piperazine-1,4-diium (R)-2-[4-(1-car­boxy­l­atometh­oxy)phen­oxy]propano­ate 
In the anion of the title mol­ecular salt, C4H12N2 2+·C11H10O6 2−, the two acetate groups form torsion angles of 74.1 (1) and 7.1 (1)° with the central benzene ring, and the cation exhibits a chair conformation. In the crystal, N—H⋯O hydrogen bonds link the components into a two-dimensional supra­molecular network lying parallel to the ab plane. A number of C—H⋯O inter­actions consolidate the packing.
PMCID: PMC3393966  PMID: 22798831
5.  N-(2-Chloro­phen­yl)-1-phenyl­formamido 3-(2-nitro­phen­yl)propano­ate 
In the title mol­ecule, C22H17ClN2O5, the nitro-substituted benzene ring makes a dihedral angle of 79.22 (1)° with the benzoyl ring and 53.03 (1)° with the chloro-substituted benzene ring. An intra­molecular C—H⋯O hydrogen bond occurs. The crystal structure features weak C—H⋯Cl and C—H⋯O inter­actions.
PMCID: PMC3470253  PMID: 23125697
6.  Methyl 2-{6-[(1-meth­oxy-1-oxopropan-2-yl)amino­carbon­yl]pyridine-2-carboxamido}­propano­ate 
In the title compound, C15H19N3O6, the amide planes are inclined at dihedral angles of 0.8 (6) and 12.1 (3)° with respect to the central pyridine ring. The mean planes of the corresponding methyl acetate groups form dihedral angles of 41.76 (13) and 86.48 (15)°, respectively with the mean plane of pyridine ring. A pair of weak intra­molecular N—H⋯N hydrogen bonds generate an S(5)S(5) ring motif in the mol­ecule. In the crystal, mol­ecules are linked by N—H⋯O hydrogen bonds into [001] chains. The chains are cross-linked by C—H⋯O hydrogen bonds into layers lying parallel to bc plane. The crystal packing also features a C—H⋯π inter­action.
PMCID: PMC3379408  PMID: 22719606
7.  (3aS,7aS)-5-[(S)-3,3,3-Trifluoro-2-meth­oxy-2-phenyl­propano­yl]-2,3,4,5,6,7-hexa­hydro-1H-pyrrolo[3,4-c]pyridin-3(2H)-one monohydrate 
rac-Benzyl 3-oxohexa­hydro-1H-pyrrolo[3,4-c]pyridine-5(6H)-carboxyl­ate was separated by chiral chromatography, and one of the enanti­omers ([α]22 D = +10°) was hydrogenated in the presence of Pd/C in methanol, producing octa­hydro-3H-pyrrolo[3,4-c]pyridin-3-one. The latter was reacted with (2R)-3,3,3-trifluoro-2-meth­oxy-2-phenyl­propanoyl chloride [(R)-(−)-Mosher acid chloride], giving rise to the title compound, C17H19F3N2O3·H2O. The present structure established the absolute configuration of the pyrrolopiperidine fragment based on the known configuration of the (R)-Mosher acid chloride. The piperidine ring has a somewhat distorted chair conformation and is cis-fused with the five-membered envelope-shaped ring; the plane of the exocyclic amide bond is approximately orthogonal to the plane of the phenyl ring, making a dihedral angle of 82.31 (3)°. The water mol­ecule acts as an acceptor to the proton of the amino group in an N—H⋯O inter­action, and as a double proton donor in O—H⋯O hydrogen bonds, generating infinite bands along the a axis.
PMCID: PMC2980001  PMID: 21580061
8.  Methyl 3-(3-benzoyl­thio­ureido)propano­ate 
In the title compound, C12H14N2O3S, the propyl acetate group and the benzoyl group adopt a cis–trans conformation, respectively, with respect to the thiono S atom across the C—N bonds. The phenyl ring is twisted relative to the the thio­urea mean plane, forming a dihedral angle of 24.16 (9)°. An intra­molecular N—H⋯O hydrogen bond occurs. The crystal packing is stabilized by inter­molecular N—H⋯O and C—H⋯O hydrogen bonds, forming a chain along the a axis.
PMCID: PMC3100062  PMID: 21754071
9.  Ethyl 3-[7-eth­oxy-6-(4-meth­oxy­benzene­sulfonamido)-2H-indazol-2-yl]propano­ate 
In the title compound, C21H25N3O6S, the dihedral angle between the meth­oxy­benzene and indazole rings is 74.96 (5)°. The crystal packing is stabilized by an N—H⋯O hydrogen bond into a two-dimensional network. In addition, C—H⋯π inter­actions and a π–π contact, with a centroid–centroid distance of 3.5333 (6) Å, are observed. The crystal packing is stabilized by N—H⋯O and C—H⋯O hydrogen bonds.
PMCID: PMC3343913  PMID: 22589994
10.  Methyl 2-[(tert-but­oxy­carbon­yl)amino]-3-(4-hy­droxy­phen­yl)propano­ate 
In the title mol­ecule, C15H21NO5, the dihedral angle between the mean plane of the –N—C(=O)—O– group [maximum deviation = 0.002 (1) Å for the C atom] and the benzene ring is 82.2 (2)°. In the crystal, O—H⋯O and N—H⋯O hydrogen bonds connect the mol­ecules, forming a two-dimensional network parallel to (001).
PMCID: PMC3884495  PMID: 24427017
11.  3-Acetyl-6-chloro-2-methyl-4-phenyl­quinolinium perchlorate 
In the title mol­ecular salt, C18H15ClNO+·ClO4 −, the quinolin­ium ring system is approximately planar, with a maximum deviation of 0.027 (1) Å. The dihedral angle formed between the mean planes of the quinolinium ring system and the benzene ring is 78.46 (3)°. In the crystal structure, inter­molecular N—H⋯O and C—H⋯O hydrogen bonds link the cations and anions into a three-dimensional network. The crystal structure is further consolidated by C—H⋯π inter­actions.
PMCID: PMC2979191  PMID: 21579229
12.  2-Chloro-N-(4-meth­oxy­phen­yl)benzamide 
In the title compound, C14H12ClNO2, the chloro- and meth­oxy-substituted benzene rings are close to orthogonal [dihedral angle = 79.20 (3)°]. These rings also make angles of 45.9 (3) and 33.5 (3)° with the amide –CONH– unit. The meth­oxy substituent lies close to the meth­oxy­benzene ring plane, with a maximum deviation of 0.142 (3) Å for the methyl C atom. The N—H bond is anti to the 2-chloro substituent of the aniline ring. In the crystal structure, inter­molecular N—H⋯O hydrogen bonds form C(4) chains augmented by a weak C—H⋯O inter­action involving an ortho H atom of the meth­oxy benzene ring that generates an R 2 1(6) motif. The chains stack the mol­ecules into columns down the b axis. Adjacent columns are linked by additional C—H⋯O and C—H⋯π contacts, generating a three-dimensional network.
PMCID: PMC3009019  PMID: 21589131
13.  N′-[(E)-2-Chloro­benzyl­idene]-2-(6-meth­oxy­naphthalen-2-yl)propano­hydrazide 
In the title compound, C21H19ClN2O2, the benzene ring and the naphthalene ring system are oriented at a dihedral angle of 65.24 (10)°. In the crystal, N—H⋯O, C—H⋯N and C—H⋯O hydrogen bonds link the mol­ecules, forming chains along the b-axis direction. Further C—H⋯O hydrogen bonds link the chains, forming corrugated sheets lying parallel to (10-1).
PMCID: PMC4051055  PMID: 24940221
14.  Ethyl 2-[(carbamoyl­amino)­imino]­propano­ate hemihydrate 
The title compound, C6H11N3O3·0.5H2O, has two independent mol­ecules and one mol­ecule of water in the asymmetric unit. The crystal packing is stabilized by inter­molecular N—H⋯N, O—H⋯O, N—H⋯O and C—H⋯O hydrogen bonds. These inter­actions form a two-dimensional array in the ab plane with a zigzag motif which has an angle close to 35° between the zigzag planes. The hydrogen bonding can be best described using the graph-set notation as N 1 = C(10)R 2 2(10)R 2 2(8) and N 2 = R 6 4(20)R 2 2(8).
PMCID: PMC3212277  PMID: 22090934
15.  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.
PMCID: PMC2967938  PMID: 21581626
16.  Bis{[μ-bis­(diphenyl­arsino)methane-1:2κ2 As:As′]nona­carbonyl-1κ3 C,2κ3 C,3κ3 C-[tris­(4-chloro­phen­yl)phosphine-3κP]-triangulo-triruthenium(0)} chloro­form monosolvate 
The asymmetric unit of the title triangulo-triruthenium compound, 2[Ru3(C25H22As2)(C18H12Cl3P)(CO)9]·CHCl3, consists of two mol­ecules (A and B) of the triangulo-triruthenium complex and one mol­ecule of chloro­form solvent. The bis­(diphenyl­arsino)methane ligand bridges an Ru—Ru bond and the monodentate phosphine ligand bonds to the third Ru atom. Both the phosphine and arsine ligands are equatorial with respect to the Ru3 triangle. In addition, each Ru atom carries one equatorial and two axial terminal carbonyl ligands. The three phosphine-substituted benzene rings make dihedral angles of 73.5 (3), 57.2 (3) and 75.7 (3)° with each other in mol­ecule A, while these angles are 60.7 (3), 86.8 (3) and 54.9 (3)° in mol­ecule B. The dihedral angles between the two benzene rings are 87.3 (3) and 89.6 (3)° for the two diphenyl­arsino groups in mol­ecule A and 85.6 (3) and 87.7 (3)° in mol­ecule B. In the crystal packing, the mol­ecules are linked into a three-dimensional framework via inter­molecular C—H⋯O and C—H⋯Cl hydrogen bonds. Weak inter­molecular C—H⋯π inter­actions furture stabilize the crystal structure. The crystal studied was an inversion twin, the refined ratio of twin components being 0.480 (7):0.520 (7).
PMCID: PMC2980153  PMID: 21579981
17.  (E)-2-[(2,4-Dihy­droxy­benzyl­idene)aza­nium­yl]-3-(1H-indol-3-yl)propano­ate monohydrate 
In the zwitterionic title compound, C18H16N2O4·H2O, the dihedral angle between the planes of the benzene and indole rings is 39.20 (8)°. An intra­molecular N—H⋯O hydrogen bond generates an S(6) ring motif. In the crystal, inter­molecular hy­droxy and water O—H⋯O(carboxyl­ate) and N+—H⋯O(carboxyl­ate) and indole N—H⋯O(water) hydrogen bonds give a three-dimensional structure.
PMCID: PMC3213555  PMID: 22091132
18.  2-Chloro-N-[4-chloro-2-(2-chloro­benzo­yl)phen­yl]acetamide 
In the title compound, C15H10Cl3NO2, an intra­molecular N—H⋯O hydrogen bond forms a six-membered ring and enforces an almost coplanar conformation for the acetamido group, the central benzene ring and the bridging carbonyl C—C(=O)—C group: the dihedral angles between the benzene ring and the acetamide and carbonyl C—C(=O)—C planes are 7.06 (11) and 7.17 (12)°, respectively. The dihedral angle between the two benzene rings is 67.43 (9)°. Because a strong hydrogen-bond donor is involved in the intra­molecular inter­action, the crystal packing is determined by weak C—H⋯O and C—H⋯Cl inter­actions.
PMCID: PMC2979893  PMID: 21579901
19.  7-[(3-Chloro-6-methyl-6,11-dihydro­dibenzo[c,f][1,2]thia­zepin-11-yl)amino]­hepta­noic acid S,S-dioxide hydro­chloride 
In the title compound, C21H26ClN2O4S.Cl, also known as tianeptine hydro­chloride, the seven-membered ring adopts a boat conformation. The dihedral angle between the mean planes of the benzene rings is 44.44 (7)°. There is an intra­molecular hydrogen bond formed via S= O⋯H—N. In the crystal, mol­ecules are connected via pairs of N—H.·O, N—H⋯Cl and O—H⋯Cl hydrogen bonds, forming inversion dimers, which are consolidated by C—H⋯O inter­actions. The dimers are linked by C—H⋯O and C—H⋯Cl inter­actions, forming a two-dimensional network lying parallel to (011).
PMCID: PMC3515238  PMID: 23284458
20.  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.
PMCID: PMC3343952  PMID: 22590033
21.  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.
PMCID: PMC3344017  PMID: 22589926
22.  (2E)-1-(3-Chloro­phen­yl)-3-(4-chloro­phen­yl)prop-2-en-1-one 
The title compound, C15H10Cl2O, is a chalcone with 3-chloro­phenyl and 4-chloro­phenyl substituents bonded at the opposite ends of a propenone group, the biologically active region. The dihedral angle between mean planes of these two chloro-substituted benzene rings is 46.7 (7)° compared to 46.0 (1) and 32.4 (1)° in similar published sructures. The angles between the mean plane of the prop-2-en-1-one group and the mean planes of the 3-chloro­phenyl and 4-chloro­phenyl rings are 24.1 (2) and 29.63°, respectively. While no classical hydrogen bonds are present, weak inter­molecular C—H⋯π-ring inter­actions are observed, which contribute to the stability of crystal packing.
PMCID: PMC2971255  PMID: 21578256
23.  (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.
PMCID: PMC2959457  PMID: 21201210
24.  4-Chloro-N-(3-methoxy­phen­yl)­benz­amide 
The title benzamide derivative, C14H12ClNO2, crystallizes with two independent mol­ecules in the asymmetric unit. Both are close to being planar, with dihedral angles between the two benzene rings of 11.92 (6) and 12.80 (7)°. In the crystal structure, N—H⋯O hydrogen bonds link mol­ecules into chains along a. These inter­actions are augmented by C—H⋯O hydrogen bonds to form two-dimensional layers in the ac plane. Additional C—H⋯O inter­actions result in a three-dimensional network consisting of undulating rows along c. The crystal studied was an inversion twin with a 0.59 (3):0.41 (3) domain ratio.
PMCID: PMC2959436  PMID: 21201176
25.  N-[2-(4-Chloro­phen­yl)propano­yl]-1-methyl­bornane-10,2-sultam 
In the mol­ecular structure of the title compound, C20H26ClNO3S, the six-membered ring of the bornane unit shows a boat conformation, while the five-membered ring of the sultam unit adopts a twist conformation. In the crystal structure, mol­ecules are connected by inter­molecular C—H⋯O hydrogen bonds into a chain running along the b axis. Intramolecular C—H⋯O and C—H⋯N hydrogen bonds are also present.
PMCID: PMC2962164  PMID: 21203244

Results 1-25 (353836)