Booysen Irvin, Muhammed Ismail, Soares Anna, Gerber Thomas, Hosten Eric, Betz Richard
Acta Crystallogr Sect E Struct Rep Online. 2011 Aug 1;67(Pt 8):o2025-6. doi: 10.1107/S1600536811027322. Epub 2011 Jul 13.
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.
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。
