正交晶系
结晶学
分子间力
晶体结构
分子
Crystal(编程语言)
化学
单晶
材料科学
立体化学
有机化学
计算机科学
程序设计语言
作者
Mahima Jyothi,S. Naveen,Zabiulla,Yasser Hussein Eissa Mohammed,N.K. Lokanath,Shaukath Ara Khanum
标识
DOI:10.1016/j.cdc.2017.02.004
摘要
The title compound ethyl 2-(2-oxo-2H-chromen-4-yloxy) acetate has been synthesized and characterized by NMR, IR and mass spectral studies, and finally the structure was confirmed by single crystal X-ray diffraction studies. The title compound C13H12O5 crystallizes in the orthorhombic space group P212121 with a single molecule in the asymmetric unit and the unit cell parameters, a = 5.1037(7) Å, b = 7.9867(10) Å, c = 28.300(4) Å, and Z = 4. The crystal structure of the title compound exhibit several C–H •••O intermolecular interactions resulting in a three dimensional architecture. Further, the Hirshfeld surface analysis reveals the nature of intermolecular contacts. The fingerprint plot provides the information about the percentage contribution which clearly states that H…H (37.4%) bonding appears to be a major contributor in the crystal packing, whereas the O…H (33.2%), C…H (20.2%) from the intermolecular contacts to the surface.
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