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Crystal structure of 1-benzyl-4-(4-chloro-phen-yl)-2-imino-1,2,5,6,7,8,9,10-octa-hydro-cyclo-octa-[b]pyridine-3-carbo-nitrile.

ABSTRACT: The title compound, C25H24ClN3, comprises a 2-imino-pyridine ring fused with a cyclo-octane ring, which adopts a twist boat-chair conformation. In the crystal, C-H?N inter-actions form R 2 (2)(14) ring motifs and mol-ecules are further connected by weak C-H?? inter-actions. The resulting supra-molecular structure is a two-dimensional framework parallel to the ab plane.

SUBMITTER: Nagalakshmi RA

PROVIDER: S-EPMC4257162 | biostudies-literature | 2014 Oct

REPOSITORIES: biostudies-literature

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Crystal structure of 1-benzyl-4-(4-chloro-phen-yl)-2-imino-1,2,5,6,7,8,9,10-octa-hydro-cyclo-octa-[b]pyridine-3-carbo-nitrile.

Nagalakshmi R A RA Suresh J J Maharani S S Kumar R Ranjith RR Lakshman P L Nilantha PL

Acta crystallographica. Section E, Structure reports online 20140906 Pt 10

The title compound, C25H24ClN3, comprises a 2-imino-pyridine ring fused with a cyclo-octane ring, which adopts a twist boat-chair conformation. In the crystal, C-H⋯N inter-actions form R 2 (2)(14) ring motifs and mol-ecules are further connected by weak C-H⋯π inter-actions. The resulting supra-molecular structure is a two-dimensional framework parallel to the ab plane. ...[more]

PMID: 25484643

Similar Datasets

Isotypic crystal structures of 1-benzyl-4-(4-bromo-phen-yl)-2-imino-1,2,5,6,7,8,9,10-octa-hydro-cyclo-octa-[b]pyridine-3-carbo-nitrile and 1-benzyl-4-(4-fluoro-phen-yl)-2-imino-1,2,5,6,7,8,9,10-octa-hydro-cyclo-octa-[b]pyridine-3-carbo-nitrile.

Project description:The mol-ecules of the two isotypic title compounds, C25H24BrN3, (I), and C25H24FN3, (II), comprise a 2-imino-pyridine ring fused with a cyclo-octane ring. In (I), the cyclo-octane ring adopts a twisted chair-chair conformation, while in (II), this ring adopts a twisted boat-chair conformation. The dihedral angles between the planes of the pyridine ring and the bromo-benzene and phenyl rings are 80.14?(12) and 71.72?(13)°, respectively, in (I). The equivalent angles in (II) are 75.25?(8) and 68.34?(9)°, respectively. In both crystals, inversion dimers linked by pairs of C-H?N inter-actions generate R 2 (2)(14) loops, which are further connected by weak C-H?? inter-actions, generating (110) sheets.

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Crystal structure of 1-benzyl-4-(2,4-di-chloro-phenyl)-2-imino-1,2,5,6,7,8,9,10-octa-hydro-cyclo-octa-[b]pyridine-3-carbo-nitrile.

Project description:In the title compound, C25H23Cl2N3, the cyclo-octene ring adopts a twist chair-chair conformation. The dihedral angles between the central pyridine ring (r.m.s. deviation = 0.013?Å) and the pendant chloro-benzene and benzyl rings are 78.07?(11) and 87.47?(12)°, respectively. No directional inter-actions could be identified in the crystal and the packing is governed by van der Waals inter-actions.

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Crystal structures of 2-benzyl-amino-4-(4-bromo-phen-yl)-6,7,8,9-tetra-hydro-5H-cyclo-hepta-[b]pyridine-3-carbo-nitrile and 2-benzyl-amino-4-(4-chloro-phen-yl)-6,7,8,9-tetra-hydro-5H-cyclo-hepta[b]pyridine-3-carbo-nitrile.

Project description:In the title compounds, C24H22BrN3, (I), and C24H22ClN3, (II), the 2-amino-pyridine ring is fused with a cyclo-heptane ring, which adopts a half-chair conformation. The planes of the phenyl and benzene rings are inclined to that of the central pyridine ring [r.m.s. deviations = 0.0083 (1) and 0.0093 (1) Å for (I) and (II), respectively] by 62.47 (17) and 72.51 (14)°, respectively, in (I), and by 71.44 (9) and 54.90 (8)°, respectively, in (II). The planes of the aromatic rings are inclined to one another by 53.82 (17)° in (I) and by 58.04 (9)° in (II). In the crystals of both (I) and (II), pairs of N-H⋯Nnitrile hydrogen bonds link the mol-ecules, forming inversion dimers with R 2 (2)(12) ring motifs. In (I), the resulting dimers are connected through C-H⋯Br hydrogen bonds, forming sheets parallel to (10-1), and π-π inter-actions [inter-centroid distance = 3.7821 (16) Å] involving inversion-related pyridine rings, forming a three-dimensional network. In (II), the resulting dimers are connected through π-π inter-actions [inter-centroid distance = 3.771 (2) Å] involving inversion-related pyridine rings, forming a two-dimensional network lying parallel to (001).

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Project description:In the title compound, C19H19FN2O, the cyclo-octene ring adopts a twisted boat-chair conformation. The dihedral angle between the plane of the fluorophenyl substituent and that of the pyridine ring is 76.39?(8)°. The F and ortho-H atoms of the fluoro-benzene ring are disordered, with occupancy factors of 0.226?(5) and 0.774?(5). In the crystal, no significant inter-actions are observed between the mol-ecules beyond van der Waals contacts.

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2-Meth-oxy-4-(2-meth-oxy-phen-yl)-5,6,7,8,9,10-hexa-hydro-cyclo-octa-[b]pyridine-3-carbo-nitrile.

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| S-EPMC4051075 | biostudies-literature

Crystal structure of 2-benzyl-amino-4-(4-bromo-phen-yl)-6,7-di-hydro-5H-cyclo-penta-[b]pyridine-3-carbo-nitrile.

Project description:In the title compound C22H18BrN3, the cyclo-pentane ring adopts an envelope conformation with the central methyl-ene C atom as the flap. The dihedral angles between the central pyridine ring and the pendant benzyl and and bromo-benzene rings are 82.65 (1) and 47.23 (1)°, respectively. In the crystal, inversion dimers linked by pairs of N-H⋯Nn (n = nitrile) hydrogen bonds generate R 2 (2)(12) loops. These dimers are linked by weak π-π inter-actions [centroid-centroid distance = 3.7713 (14) Å] into a layered structure.

| S-EPMC4350685 | biostudies-literature

Crystal structure of 2-benzyl-amino-4-(4-meth-oxy-phen-yl)-6,7,8,9-tetra-hydro-5H-cyclo-hepta-[b]pyridine-3-carbo-nitrile.

Project description:The title compound, C25H25N3O, comprises a 2-amino-pyridine ring fused with a cyclo-heptane ring, which adopts a chair conformation. The central pyridine ring (r.m.s. deviation = 0.013?Å) carries three substituents, viz. a benzyl-amino group, a meth-oxy-phenyl ring and a carbo-nitrile group. The N atom of the carbo-nitrile group is significantly displaced [by 0.2247?(1)?Å] from the plane of the pyridine ring, probably due to steric crowding involving the adjacent substituents. The phenyl and benzene rings are inclined to one another by 58.91?(7)° and to the pyridine ring by 76.68?(7) and 49.80?(6)°, respectively. In the crystal, inversion dimers linked by pairs of N-H?Nnitrile hydrogen bonds generate R 2 (2)(14) loops. The dimers are linked by C-H?? and slipped parallel ?-? inter-actions [centroid-centroid distance = 3.6532?(3)?Å] into a three-dimensional structure.

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Crystal structure of 2-benzyl-amino-4-p-tolyl-6,7-di-hydro-5H-cyclo-penta-[b]pyridine-3-carbo-nitrile.

Project description:The title compound, C23H21N3, comprises a 2-amino-3-cyano-pyridine ring fused with a cyclo-pentane ring. The later adopts an envelope conformation with the central methyl-ene C atom as the flap. The benzyl and and p-tolyl rings are inclined to one another by 56.18?(15)°, and to the pyridine ring by 81.87?(14) and 47.60?(11)°, respectively. In the crystal, mol-ecules are linked by pairs of N-H?Nnitrile hydrogen bonds, forming inversion dimers with an R 2 (2)(12) ring motif. The dimers are linked by C-H?? and ?-? inter-actions [centroid-centroid distance = 3.7211?(12)?Å], forming a three-dimensional framework.

| S-EPMC4384633 | biostudies-literature

rac-3-(4-Chloro-phen-yl)-3a,4-di-hydro-3H-chromeno[4,3-c]isoxazole-3a-carbo-nitrile.

Project description:The title compound, C17H11ClN2O2, which contains two stereogenic C atoms, crystallizes in a centrosymmetric space group as a racemate. The pyran ring and the isoxazole ring adopt sofa and twisted conformations, respectively. The dihedral angle between the benzene ring and the mean plane through the near coplanar atoms of the pyran ring is 4.17?(5)°. The mol-ecular conformation features a weak C-H?O contact. In the crystal, C-H?O hydrogen bonds link the mol-ecules, forming chains along the a-axis direction.

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Crystal structure of 2-(4-chloro-phen-yl)-4-(1H-indol-3-yl)-6-phenyl-pyridine-3-carbo-nitrile.

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