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Crystal structure of ethyl 3-(4-chloro-phen-yl)-5-[(E)-2-(di-methyl-amino)-ethen-yl]-1,2-oxazole-4-carboxyl-ate.

ABSTRACT: In the title compound, C16H17ClN2O3, two mol-ecules, A and B, with different conformations, comprise the asymmetric unit. In mol-ecule A, the C=O group of the ester points away from the benzene ring [C-C-C=O = -170.8?(3)°], whereas in mol-ecule B, it points back towards the benzene ring [C-C-C=O = 17.9?(4)°]. The dihedral angles betweeen the oxazole and benzene rings also differ somewhat [46.26?(13) for mol-ecule A and 41.59?(13) for mol-ecule B]. Each mol-ecule features an intra-molecular C-H?O inter-action, which closes an S(6) ring. In the crystal, the B mol-ecules are linked into [001] C(12) chains by weak C-H?Cl inter-actions.

SUBMITTER: Efimov I

PROVIDER: S-EPMC4719961 | biostudies-literature | 2015 Dec

REPOSITORIES: biostudies-literature

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Crystal structure of ethyl 3-(4-chloro-phen-yl)-5-[(E)-2-(di-methyl-amino)-ethen-yl]-1,2-oxazole-4-carboxyl-ate.

Efimov Ilya I Slepukhin Pavel P Bakulev Vasiliy V

Acta crystallographica. Section E, Crystallographic communications 20151209 Pt 12

In the title compound, C16H17ClN2O3, two mol-ecules, A and B, with different conformations, comprise the asymmetric unit. In mol-ecule A, the C=O group of the ester points away from the benzene ring [C-C-C=O = -170.8 (3)°], whereas in mol-ecule B, it points back towards the benzene ring [C-C-C=O = 17.9 (4)°]. The dihedral angles betweeen the oxazole and benzene rings also differ somewhat [46.26 (13) for mol-ecule A and 41.59 (13) for mol-ecule B]. Each mol-ecule features an intra-molecular C-H⋯O ...[more]

PMID: 26870480

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