4-(6-溴-4-氧代-4H-色烯-3-基)-2-甲基氨基-3-硝基吡喃并[3,2-c]色烯-5(4H)-酮氯仿单溶剂合物的晶体结构
Crystal structure of 4-(6-bromo-4-oxo-4H-chromen-3-yl)-2-methyl-amino-3-nitro-pyrano[3,2-c]chromen-5(4H)-one chloro-form monosolvate.
作者信息
Raja Rajamani, Kandhasamy Subramani, Perumal Paramasivam T, SubbiahPandi A
机构信息
Department of Physics, Presidency College (Autonomous), Chennai 600 005, India.
Organic Chemistry Division, CSIR Central Leather Research Institute, Chennai 600 020, India.
出版信息
Acta Crystallogr E Crystallogr Commun. 2015 Aug 6;71(Pt 9):o648-9. doi: 10.1107/S2056989015014553. eCollection 2015 Sep 1.
In the title compound, C22H13BrN2O7·CHCl3, the pyran ring adopts a shallow sofa conformation with the C atom bearing the bromo-chromene system as the flap [deviation = 0.291 (3) Å]. The dihedral angle between the pyran fused-ring system (all atoms; r.m.s. deviation = 0.032 Å) and the bromo-chromene ring system (r.m.s. deviation = 0.027 Å) is 87.56 (9)°. An intra-molecular N-H⋯O hydrogen bond closes an S(6) ring. The Cl atoms of the solvent mol-ecule are disordered over two sets of sites in a 0.515 (6):0.485 (6) ratio. In the crystal, inversion dimers linked by pairs of N-H⋯O hydrogen bonds generate R 2 (2)(12) loops. The packing also features C-H⋯O and very weak π-π [centroid-centroid separation = 3.960 (2) Å] inter-actions, which link the dimers into a three-dimensional network.
在标题化合物C22H13BrN2O7·CHCl3中，吡喃环呈浅沙发状构象，带有溴代色烯体系的C原子作为瓣[偏差 = 0.291 (3) Å]。吡喃稠环体系（所有原子；均方根偏差 = 0.032 Å）与溴代色烯环体系（均方根偏差 = 0.027 Å）之间的二面角为87.56 (9)°。分子内N—H⋯O氢键形成一个S(6)环。溶剂分子的Cl原子在两组位置上无序排列，比例为0.515 (6):0.485 (6)。在晶体中，通过N—H⋯O氢键对连接的反演二聚体形成R 2 (2)(12)环。堆积还具有C—H⋯O和非常弱的π-π[质心-质心间距 = 3.960 (2) Å]相互作用，这些相互作用将二聚体连接成三维网络。
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