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2-Amino-7,7-dimethyl-5-oxo-4-(p-tol-yl)-5,6,7,8-tetra-hydro-4H-chromene-3-carbonitrile.

ABSTRACT: In the title mol-ecule, C(19)H(20)N(2)O(2), the cyclo-hexene ring adopts a sofa conformation, while the pyran ring adopts a flattened boat conformation. In the crystal, mol-ecules are linked by N-H?N and N-H?O hydrogen bonds, forming a two-dimensional network parallel to (010).

SUBMITTER: Anthal S

PROVIDER: S-EPMC3415029 | biostudies-literature | 2012 Aug

REPOSITORIES: biostudies-literature

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2-Amino-7,7-dimethyl-5-oxo-4-(p-tol-yl)-5,6,7,8-tetra-hydro-4H-chromene-3-carbonitrile.

Anthal Sumati S Brahmachari Goutam G Laskar Sujay S Banerjee Bubun B Kant Rajni R Gupta Vivek K VK

Acta crystallographica. Section E, Structure reports online 20120728 Pt 8

In the title mol-ecule, C(19)H(20)N(2)O(2), the cyclo-hexene ring adopts a sofa conformation, while the pyran ring adopts a flattened boat conformation. In the crystal, mol-ecules are linked by N-H⋯N and N-H⋯O hydrogen bonds, forming a two-dimensional network parallel to (010). ...[more]

PMID: 22905016

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Project description:In the title compound, C(18)H(17)ClN(2)O(2)·C(3)H(6)O, the 4H-pyran ring is nearly planar [maximum deviation = -0.108?(1)?Å] and the cyclo-hexene ring is puckered [puckering parameters Q(T) = 0.4596?(17)?Å, ? = 55.9?(2)° and ? = 226.5?(3)°]. The 4H-pyran ring is approximately perpendicular to the benzene ring [dihedral angle = 84.35?(7)°] and is almost coplanar with the mean plane of the cyclo-hexene ring [dihedral angle = 8.64?(7)°]. In the crystal, inversion-related main mol-ecules are linked into dimers by pairs of N-H?N hydrogen bonds, generating an R(2) (2)(12) graph-set motif. These dimers are further connected by N-H?O and C-H?N hydrogen bonds, forming a layer structure extending parallel to the (011) plane. In addition, the mol-ecules within the layers inter-act with each other via C-H?? inter-actions.

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Project description:In the title mol-ecule, C(16)H(14)N(2)O(2), the fused cyclo-hexene and pyran rings adopt an envelope and a flattened boat conformation, respectively. In the crystal, N-H?N and N-H?O hydrogen bonds link the mol-ecules into corrugated sheets parallel to the bc plane.

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