Crystal structure of N-[(4-eth-oxy-phen-yl)carbamo-thio-yl]cyclo-hexa-ne-carboxamide.

ABSTRACT: The asymmetric unit of the title compound, C16H22N2O2S, contains two crystallographically independent mol-ecules (A and B). In mol-ecule A, the cyclo-hexane ring is disordered over two orientations [occupancy ratio 0.841?(10):0.159?(10)]. In each mol-ecule, the central carbonyl thio-urea unit is nearly planar (r.m.s. deviations for all non-H atoms of 0.034?Å in mol-ecule A and 0.094?Å in mol-ecule B). In both mol-ecules, the cyclo-hexane ring adopts a chair conformation. The mean plane of the cyclo-hexane ring makes dihedral angles of 35.8?(4) (mol-ecule A) and 20.7?(3)° (mol-ecule B) with that of the benzene ring. Each mol-ecule features an intra-molecular N-H?O hydrogen bond, which closes an S(6) ring motif. In the crystal, mol-ecules are linked via pairs of weak N-H?S inter-actions, forming inversion dimers with an R 2 (2)(8) ring motif for both mol-ecules. The crystal structure also features weak C-H?? ring inter-actions.

SUBMITTER: Vimala G 

PROVIDER: S-EPMC4645074 | biostudies-literature | 2015 Nov

REPOSITORIES: biostudies-literature