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6-氨基-1,3-二甲基-5-[(E)-2-(甲基硫烷基)亚苄基氨基]-嘧啶-2,4(1H,3H)-二酮的第二种单斜晶型多晶型物。

A second monoclinic polymorph of 6-amino-1,3-dimethyl-5-[(E)-2-(methyl-sulfan-yl)benzyl-idene-amino]-pyrimidine-2,4(1H,3H)-dione.

作者信息

Booysen Irvin, Muhammed Ismail, Soares Anna, Gerber Thomas, Hosten Eric, Betz Richard

出版信息

Acta Crystallogr Sect E Struct Rep Online. 2011 Aug 1;67(Pt 8):o2025-6. doi: 10.1107/S1600536811027322. Epub 2011 Jul 13.

Abstract

A new monoclinic form of the title compound, C(14)H(16)N(4)O(2)S, has been identified unexpectedly during an attempt to synthesize a coordination compound. The heterocyclic ring is essentially planar (r.m.s. deviation = 0.005 Å) and makes a dihedral angle of 8.77 (5)° with the benzene ring. This is in contrast to 12.24 (7)° reported for the first monoclinic polymorph [Booysen et al. (2011 ▶). Acta Cryst. E67, o1592]. An intra-molecular N-H⋯S hydrogen bond is observed. In the crystal, inter-molecular N-H⋯O hydrogen bonds link the mol-ecules into zigzag chains along the b axis. The closest distance between the centroids of symmetry-related heterocyclic rings is 3.5161 (6) Å.

摘要

在尝试合成一种配位化合物的过程中,意外地发现了标题化合物C(14)H(16)N(4)O(2)S的一种新的单斜晶型。杂环基本呈平面状(均方根偏差 = 0.005 Å),与苯环的二面角为8.77 (5)°。这与首次报道的单斜多晶型物[Booysen等人(2011 ▶)。Acta Cryst. E67, o1592]中报道的12.24 (7)°形成对比。观察到分子内的N-H⋯S氢键。在晶体中,分子间的N-H⋯O氢键将分子沿b轴连接成锯齿链。对称相关杂环质心之间的最短距离为3.5161 (6) Å。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/ff37/3213476/d4141fcc305b/e-67-o2025-fig1.jpg

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