Gallagher John F, Goswami Shyamaprosad, Chatterjee Baidyanath, Jana Subrata, Dutta Kalyani
School of Chemical Sciences, Dublin City University, Dublin 9, Ireland.
Acta Crystallogr C. 2004 Apr;60(Pt 4):o229-31. doi: 10.1107/S0108270104002902. Epub 2004 Mar 11.
The title compound, C(16)H(13)N(3), isolated from Justicia secunda (Acanthaceae), comprises two molecules (which differ slightly in conformation) in the asymmetric unit of space group P-1. Intermolecular N(amino)-H.N(pyrm) interactions (N(pyrm) is a pyrimidine ring N atom) involve only one of the two donor amino H atoms and pyrimidine N atoms per molecule, forming dimeric units via R(2)(2)(8) rings, with N.N distances of 3.058 (2) and 3.106 (3) A, and N-H.N angles of 172.7 (18) and 175.8 (17) degrees. The dimers are linked by C-H.pi(arene) contacts, with an H.centroid distance of 2.77 A and a C-H.centroid angle of 141 degrees.
从爵床科植物二花蛇根草中分离得到的标题化合物C(16)H(13)N(3),在空间群P-1的不对称单元中包含两个分子(构象略有不同)。分子间N(氨基)-H.N(嘧啶)相互作用(N(嘧啶)是嘧啶环的N原子)每个分子仅涉及两个供体氨基H原子和嘧啶N原子中的一个,通过R(2)(2)(8)环形成二聚体单元,N-N距离为3.058(2)和3.106(3) Å,N-H.N角度为172.7(18)和175.8(17)度。二聚体通过C-H.π(芳烃)接触相连,H.质心距离为2.77 Å,C-H.质心角度为141度。