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(1S,2S)-3-甲基-2-苯基-2,3-二氢噻唑并[2,3-b]喹唑啉-5-酮的绝对构型

Absolute configuration of (1S,2S)-3-methyl-2-phenyl-2,3-dihydro-thia-zolo[2,3-b]quinazolin-5-one.

作者信息

Ghorab Mostafa M, Al-Said Mansour S, Abdel-Kader Maged S, Hemamalini Madhukar, Fun Hoong-Kun

出版信息

Acta Crystallogr Sect E Struct Rep Online. 2012 Apr 1;68(Pt 4):o927-8. doi: 10.1107/S160053681200832X. Epub 2012 Mar 3.

Abstract

The absolute structure of the molecule in the crystal of the title compound, C(17)H(14)N(2)OS, was determined by the refinement of the Flack parameter to 0.0 (2) based on 1011 Friedel pairs. The quinazoline ring is essentially planar, with a maximum deviation of 0.037 (2) Å. The thia-zole ring is distorted from planarity [maximum deviation = 0.168 (2) Å] and adopts a slightly twisted envelope conformation, with the C atom as the flap atom. The central thia-zole ring makes dihedral angles of 7.01 (8) and 76.80 (10)° with the quinazoline and phenyl rings, respectively. The corresponding angle between the quinazoline and phenyl rings is 3.74 (9)°. In the crystal, there are no classical hydrogen bonds but stabilization is provided by weak C-H⋯π inter-actions, involving the centroids of the phenyl rings.

摘要

通过基于1011对弗里德尔对将弗拉克参数精修至0.0(2),确定了标题化合物C(17)H(14)N(2)OS晶体中分子的绝对结构。喹唑啉环基本呈平面状,最大偏差为0.037(2)Å。噻唑环偏离平面[最大偏差 = 0.168(2)Å],并采用略微扭曲的信封构象,以C原子作为翻盖原子。中心噻唑环与喹唑啉环和苯环的二面角分别为7.01(8)°和76.80(10)°。喹唑啉环和苯环之间的相应角度为3.74(9)°。在晶体中,不存在经典氢键,但通过涉及苯环质心的弱C-H⋯π相互作用提供了稳定性。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/01f2/3343911/15ec8307184a/e-68-0o927-fig1.jpg

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