Subasri S, Kumar Timiri Ajay, Sinha Barij Nayan, Jayaprakash Venkatesan, Viswanathan Vijayan, Velmurugan Devadasan
Centre of Advanced Study in Crystallography and Biophysics, University of Madras, Guindy Campus, Chennai 600 025, India.
Department of Pharmaceutical Sciences & Technology, Birla Institute of Technology, Mesra, Ranchi 835 215, Jharkhand, India.
Acta Crystallogr E Crystallogr Commun. 2017 Mar 3;73(Pt 4):467-471. doi: 10.1107/S2056989017003243. eCollection 2017 Apr 1.
The title compounds, CHClNOS, (I), and CHClNOS, (II), are 2-[(di-amino-pyrimidin-2-yl)sulfan-yl]acetamides. Compound (II), crystallizes with two independent mol-ecules ( and ) in the asymmetric unit. In each of the mol-ecules, in both (I) and (II), an intra-molecular N-H⋯N hydrogen bond forms an (7) ring motif. The pyrimidine ring is inclined to the benzene ring by 42.25 (14)° in (I), and by 59.70 (16) and 62.18 (15)° in mol-ecules and , respectively, of compound (II). In the crystal of (I), mol-ecules are linked by pairs of N-H⋯N hydrogen bonds, forming inversion dimers with an (8) ring motif. The dimers are linked bifurcated N-H⋯O and C-H⋯O hydrogen bonds, forming corrugated layers parallel to the plane. In the crystal of (II), the mol-ecules are linked through N-H⋯O and N-H⋯Cl hydrogen bonds, forming layers parallel to (100). The mol-ecules are also linked by N-H⋯O and N-H⋯Cl hydrogen bonds, also forming layers parallel to (100). The parallel layers of and mol-ecules are linked N-H⋯N hydrogen bonds, forming a three-dimensional structure.
标题化合物CHClNOS（I）和CHClNOS（II）是2-[(二氨基嘧啶-2-基)硫烷基]乙酰胺。化合物（II）在不对称单元中结晶出两个独立的分子（ 和 ）。在（I）和（II）的每个分子中，分子内N-H⋯N氢键形成一个（7）环 motif。在（I）中嘧啶环与苯环的夹角为42.25 (14)°，在化合物（II）的分子 和 中，嘧啶环与苯环的夹角分别为59.70 (16)°和62.18 (15)°。在（I）的晶体中，分子通过成对的N-H⋯N氢键相连，形成具有（8）环 motif的反演二聚体。这些二聚体通过分叉的N-H⋯O和C-H⋯O氢键相连，形成平行于 平面的波纹层。在（II）的晶体中， 分子通过N-H⋯O和N-H⋯Cl氢键相连，形成平行于（100）的层。 分子也通过N-H⋯O和N-H⋯Cl氢键相连，同样形成平行于（100）的层。 和 分子的平行层通过N-H⋯N氢键相连，形成三维结构。
