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


ABSTRACT: The 4H-pyran ring of the title compound, C(17)H(16)N(2)O(2), is nearly planar [maximum deviation = 0.077?(2)?Å] and the cyclo-hexene ring adopts a flattened chair conformation [puckering parameters: Q(T) = 0.435?(2)?Å, ? = 122.0?(3)° and ? = 53.5?(3)°]. The 4H-pyran ring is almost perpendicular to the benzene ring [dihedral angle = 87.23?(8)°] and is almost coplanar with the mean plane of the cyclo-hexene ring [dihedral angle = 8.01?(8)°]. In the crystal, inversion-related mol-ecules are linked by pairs of inter-molecular N-H?N hydrogen bonds, forming inversion dimers with R(2) (2)(12) ring motifs. These dimers are further connected by N-H?O and C-H?N hydrogen bonds, forming a layer structure extending parallel to (0-12). Mol-ecules within the layers inter-act with each other via C-H?? inter-actions.

SUBMITTER: Mohamed SK 

PROVIDER: S-EPMC3414183 | biostudies-literature | 2012 Aug

REPOSITORIES: biostudies-literature

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

Mohamed Shaaban K SK   Akkurt Mehmet M   Tahir Muhammad N MN   Abdelhamid Antar A AA   Albayati Mustafa R MR  

Acta crystallographica. Section E, Structure reports online 20120704 Pt 8


The 4H-pyran ring of the title compound, C(17)H(16)N(2)O(2), is nearly planar [maximum deviation = 0.077 (2) Å] and the cyclo-hexene ring adopts a flattened chair conformation [puckering parameters: Q(T) = 0.435 (2) Å, θ = 122.0 (3)° and ϕ = 53.5 (3)°]. The 4H-pyran ring is almost perpendicular to the benzene ring [dihedral angle = 87.23 (8)°] and is almost coplanar with the mean plane of the cyclo-hexene ring [dihedral angle = 8.01 (8)°]. In the crystal, inversion-related mol-ecules are linked  ...[more]

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