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1-Acetyl-3-(4-chloro-phen-yl)-5-(4-fluoro-phen-yl)-2-pyrazoline.

ABSTRACT: In the title mol-ecule, C(17)H(14)ClFN(2)O, the mean plane of the pyrazoline ring makes dihedral angles of 18.19?(1) and 83.51?(4)° with the 4-chloro-benzene and 4-fluoro-benzene rings, respectively. The two benzene rings make a dihedral angle of 76.11?(2)°. Weak inter-molecular C-H?O hydrogen bonds help stabilize the crystal structure.

SUBMITTER: Li J

PROVIDER: S-EPMC2962024 | BioStudies | 2008-01-01T00:00:00Z

REPOSITORIES: biostudies

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5-(4-Chloro-phen-yl)-2-fluoro-pyridine.

Project description:In the title compound, C(11)H(7)ClFN, the chloro-benzene and 2-fluoro-pyridine rings are oriented at a dihedral angle of 38.83?(5)°. In the crystal, there are no hydrogen-bonding interactions.

1000-01-01 | S-EPMC3393311 | BioStudies

tert-Butyl 4-{[5-(4-chloro-phen-yl)-1-(4-fluoro-phen-yl)-1H-pyrazol-3-yl]carbon-yl}piperazine-1-carboxyl-ate.

Project description:In the title pyrazole derivative, C(25)H(26)ClFN(4)O(3), both benzene rings are twisted out of the plane through the pyrazole ring, with dihedral angles of 67.62?(10) and 27.63?(10)° for the fluoro- and chloro-substituted rings, respectively. The dihedral angle between the two benzene rings is 64.54?(9)°. The piperazine ring (with a chair conformation) is linked to the pyrazole ring via a carbonyl spacer and is orientated to lie to one side of the pyrazole plane. In addition to an intra-molecular C-H?N contact, there are inter-molecular C-H?O inter-actions, which generate a supra-molecular chain with an undulating topology along the c axis that is sustained by alternating centrosymmetric ten-membered {?HCNCO}(2) and {?HC3O}(2) synthons.

2010-01-01 | S-EPMC2983130 | BioStudies

Ethyl 2-[5-(4-chloro-phen-yl)-1-(4-fluoro-phen-yl)-1H-pyrazol-3-yl]-4-methyl-thia-zole-5-carboxyl-ate.

Project description:In the title compound, C(22)H(17)ClFN(3)O(2)S, the pyrazole ring is approximately planar with a maximum deviation of 0.001?(4)?Å and makes dihedral angles of 4.95?(19), 35.78?(18) and 54.73?(18)° with the thia-zole, fluoro-benzene and chloro-benzene rings, respectively. In the crystal, inter-molecular C-H?O hydrogen bonds link the mol-ecules into chains along the a axis.

1000-01-01 | S-EPMC3009042 | BioStudies

N-(4-Chloro-benzo-yl)-N'-(3-fluoro-phen-yl)thio-urea.

Project description:In the title compound, C(14)H(10)ClFN(2)OS, the mol-ecule adopts a trans-cis geometry of the thio-urea unit. The dihedral angles between the benzene rings is 34.47?(7)°. The crystal packing features inter-molecular N-H?S and C-H?O hydrogen bonds, forming a chain along the b axis. A short C-H?S intramolecular contact is also observed.

1000-01-01 | S-EPMC3007896 | BioStudies

6-[(2-Chloro-pyridin-5-ylmeth-yl)(eth-yl)-azan-yl]-4-(2-fluoro-phen-yl)-1-methyl-5-nitro-1,2,3,4-tetra-hydro-pyridin-2-one.

Project description:In the title compound, C(20)H(20)ClFN(4)O(3), the tetra-hydro-pyridone ring adopts a skew boat conformation. The dihedral angle between the mean planes of the benzene and pyridine rings is 80.7?(3)°. In the crystal, weak C-H?O inter-actions are observed.

1000-01-01 | S-EPMC3295520 | BioStudies

(Z)-Ethyl 3-(4-chloro-benzamido)-2-cyano-3-(4-fluoro-phen-yl)acrylate.

Project description:The title compound, C(19)H(14)ClFN(2)O(3), was prepared by the reaction of ethyl (Z)-3-amino-2-cyano-3-(4-fluoro-phen-yl)acrylate and 4-chloro-benzoyl chloride. The dihedral angle between the chloro-benzene and fluoro-benzene rings is 66.18?(19)°. In addition to an intra-molecular N-H?O hydrogen bond, there are inter-molecular C-H?O and C-H?N hydrogen bonding inter-actions, which stabilize the crystal structure.

1000-01-01 | S-EPMC2967997 | BioStudies

4-{[5-(4-Chloro-phen-yl)-1-(4-fluoro-phen-yl)-1H-pyrazol-3-yl]carbon-yl}-N-ethyl-piperazine-1-carboxamide.

Project description:The asymmetric unit of the title compound, C(23)H(23)ClFN(5)O(2), contains two crystallographically independent mol-ecules. In one mol-ecule, the pyrazole ring makes dihedral angles of 43.93?(7) and 35.82?(7)°, respectively, with the fluoro- and chloro-substituted benzene rings, while the corresponding angles in the other mol-ecule are 52.26?(8) and 36.85?(7)°. The piperazine rings adopt chair conformations. In the crystal, adjacent mol-ecules are connected via inter-molecular N-H?O, C-H?F, C-H?N and C-H?O hydrogen bonds, forming a two-dimensional network parallel to the bc plane. The crystal structure is further stabilized by a weak ?-? inter-action with a centroid-centroid distance of 3.6610?(8)?Å and by C-H?? inter-actions.

1000-01-01 | S-EPMC3151813 | BioStudies

1-(4-Iodo-3-phenyl-isoquinolin-1-yl)pyrrolidine-2,5-dione.

Project description:In the title compound, C(19)H(13)IN(2)O(2), the isoquinoline ring makes dihedral angles of 55.92?(3)° and 76.11?(3)° with the benzene and succinimide rings, respectively. The dihedral angle between the benzene and succinimide rings is 70.37?(3)°. In the crystal structure, the iodo atom deviates from the isoquinoline plane by 0.163?(1)?Å. The crystal studied was found to be a racemic twin with a domain ratio of 0.41?(5):0.59?(5).

2009-01-01 | S-EPMC2971248 | BioStudies

4-{[5-(4-Chloro-phen-yl)-1-(4-fluoro-phen-yl)-1H-pyrazol-3-yl]carbon-yl}-N-(4-cyano-phen-yl)piperazine-1-carboxamide.

Project description:In the title compound, C(28)H(22)ClFN(6)O(2), the piperazine ring adopts a chair conformation and the least-squares plane through the four coplanar atoms forms dihedral angles of 69.37?(13) and 56.56?(12)°, respectively, with the pyrazole and cyano-phenyl rings. The dihedral angles formed between the pyrazole and the attached fluoro- and chloro-phenyl rings are 34.16?(10) and 73.27?(12)°, respectively. In the crystal, inter-molecular N-H?O, C-H?N and C-H?O hydrogen bonds link the mol-ecules into sheets parallel to the ac plane.

1000-01-01 | S-EPMC2983346 | BioStudies

7-Benzyl-3-(4-chloro-phen-yl)-2-isobutyl-amino-5,6,7,8-tetra-hydro-pyrido[4',3':4,5]thieno[2,3-d]pyrimidin-4(3H)-one.

Project description:In the title compound, C(26)H(27)ClN(4)OS, the thienopyrimidine fused-ring system is close to coplanar (r.m.s. deviation = 0.0089?Å), with a maximum deviation of 0.0283?(17)?Å for the N atom adjacent to the benzene ring. This ring system forms dihedral angles of 83.51?(3) and 88.20?(5)° with the adjacent benzyl and phenyl rings, respectively. In the crystal, N-H?Cl inter-actions and C-H?O hydrogen bonds are observed.

1000-01-01 | S-EPMC3297883 | BioStudies

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