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(E)-1-(4'-甲氧基-[1,1'-联苯]-4-基)-3-(3-硝基苯基)丙-2-烯-1-酮的晶体结构

Crystal structure of (E)-1-(4'-meth-oxy-[1,1'-biphen-yl]-4-yl)-3-(3-nitro-phen-yl)prop-2-en-1-one.

作者信息

Vidhyasagar T, Rajeswari K, Shanthi D, Kayalvizhi M, Vasuki G, Thiruvalluvar A

机构信息

Department of Chemistry, Annamalai University, Annamalai Nagar 608 002, Tamilnadu, India.

Department of Physics, Kunthavai Naachiar Government Arts College (W) (Autonomous), Thanjavur 613 007, Tamilnadu, India.

出版信息

Acta Crystallogr E Crystallogr Commun. 2015 Jan 1;71(Pt 1):1-3. doi: 10.1107/S2056989014025110.

Abstract

The title compound, C22H17NO4, crystallizes with two independent mol-ecules (A and B) in the asymmetric unit. Each mol-ecule exists as an E isomer with C-C=C-C torsion angles of -175.69 (17) and -178.41 (17)° in A and B, respectively. In mol-ecule A, the planes of the terminal benzene rings are twisted by an angle of 26.67 (10)°, while the biphenyl unit is non-planar, the dihedral angle between the rings being 30.81 (10)°. The dihedral angle between the nitro-phenyl ring and the inner phenyl ring is 6.50 (9)°. The corresponding values in mol-ecule B are 60.61 (9), 31.07 (8) and 31.05 (9)°. In the crystal, mol-ecules are arranged in a head-to-head manner, with the 3-nitro-phenyl groups nearly parallel to one another. The A and B mol-ecules are linked to one another via C-H⋯O hydrogen bonds, forming chains lying parallel to (-320) and enclosing R 2 (2)(10) and R 2 (2)(12) ring motifs. The meth-oxy group in both mol-ecules is positionally disordered with a refined occupancy ratio of 0.979 (4):0.021 (4) for mol-ecule A and 0.55 (4):0.45 (4) for mol-ecule B.

摘要

标题化合物C22H17NO4在不对称单元中以两个独立分子(A和B)结晶。每个分子均以E异构体形式存在,A和B中C-C=C-C扭转角分别为-175.69(17)°和-178.41(17)°。在分子A中,末端苯环平面扭转角度为26.67(10)°,而联苯单元非平面,环之间的二面角为30.81(10)°。硝基苯环与内苯环之间的二面角为6.50(9)°。分子B中的相应值分别为60.61(9)°、31.07(8)°和31.05(9)°。在晶体中,分子以头对头方式排列,3-硝基苯基基团几乎相互平行。A和B分子通过C-H⋯O氢键相互连接,形成平行于(-320)的链,并包含R 2 (2)(10)和R 2 (2)(12)环 motif。两个分子中的甲氧基位置无序,分子A的精细占有率比为0.979(4):0.021(4),分子B的精细占有率比为0.55(4):0.45(4)。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/3de6/4331905/65660fef2536/e-71-00001-fig1.jpg

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