Crystal structures and Hirshfeld surfaces of two 1,3-benzoxa-thiol-2-one derivatives.
作者信息
Chazin Eliza de L, Sanches Paola de S, Vasconcelos Thatyana R A, Gomes Claudia R B, Wardell James L, Harrison William T A
机构信息
Universidade Federal Fluminense, Instituto de Química, Programa de Pós-Graduação em Química, Rua Outeiro de São João Batista s/no, Centro, Niterói, 24020-141, RJ, Brazil.
Instituto de Tecnologia em Fármacos - Farmanguinhos, Fiocruz. R. Sizenando, Nabuco, 100, Manguinhos, 21041-250, Rio de Janeiro, RJ, Brazil.
出版信息
Acta Crystallogr E Crystallogr Commun. 2018 Jan 1;74(Pt 1):78-82. doi: 10.1107/S2056989017018072.
The crystal structures of 6-meth-oxy-1,3-benzoxa-thiol-2-one, CHOS, (I), and 2-oxo-1,3-benzoxa-thiol-6-yl acetate, CHOS, (II), are described. Compound (I) is almost planar (r.m.s. deviation for the non-H atoms = 0.011 Å), whereas (II) shows a substantial twist between the fused-ring system and the acetate substituent [dihedral angle = 74.42 (3)°]. For both structures, the bond distances in the heterocyclic ring suggest that little if any conjugation occurs. In the crystal of (I), C-H⋯O hydrogen bonds link the mol-ecules into [1-11] chains incorporating alternating (8) and (12) inversion dimers. The extended structure of (II) features (7) [201] chains linked by C-H⋯O hydrogen bonds, with further C-H⋯O bonds and weak π-π stacking inter-actions connecting the chains into a three-dimensional network. Hirshfeld fingerprint analyses for (I) and (II) are presented and discussed.
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