Cunico Wilson, Gomes Claudia R B, Wardell Solange M S V, Low John N, Glidewell Christopher
Instituto de Tecnologia em Fármacos, Far-Manguinhos, FIOCRUZ, 21041-250 Rio de Janeiro, RJ, Brazil.
Acta Crystallogr C. 2007 Jul;63(Pt 7):o411-4. doi: 10.1107/S0108270107022913. Epub 2007 Jun 14.
rac-2-Isopropyl-3-(2-nitrobenzyl)-1,3-thiadiazolin-4-one, C(13)H(16)N(2)O(3)S, is a rare example of a racemate crystallizing in the space group P2(1)2(1)2(1), with one molecule each of S and R configurations, whose conformations are almost mirror images, within the asymmetric unit. The molecules of S configuration are linked by two C-H...O hydrogen bonds into a three-dimensional framework, and the molecules of R configuration are linked by two further C-H...O hydrogen bonds into a different type of three-dimensional framework; the two frameworks are linked by a fifth C-H...O hydrogen bond.
rac-2-异丙基-3-(2-硝基苄基)-1,3-噻二唑啉-4-酮，C(13)H(16)N(2)O(3)S，是在空间群P2(1)2(1)2(1)中结晶的外消旋体的一个罕见例子，在不对称单元内有一个S构型和一个R构型的分子，其构象几乎互为镜像。S构型的分子通过两个C-H...O氢键连接成三维框架，R构型的分子通过另外两个C-H...O氢键连接成不同类型的三维框架；这两个框架通过第五个C-H...O氢键相连。
