Anuradha T, Srinivasan J, Seshadri P R, Bakthadoss M
Post Graduate and Research Department of Physics, Agurchand Manmull Jain College, Chennai 600 114, India.
Acta Crystallogr Sect E Struct Rep Online. 2013 May 31;69(Pt 6):o990. doi: 10.1107/S1600536813014050. Print 2013 Jun 1.
There are two independent mol-ecules (A and B) in the asymmetric unit of the title compound, C14H12ClNO3. The mean planes of the methyl ester unit (Cmeth-yl-O-C=O; r.m.s. deviation = 0.051 Å for mol-ecule A and 0.016 Å for mol-ecule B) and the chloro-quilonine ring system (r.m.s. deviation = 0.023 Å for mol-ecule A and 0.014 Å for mol-ecule B) form dihedral angles of 63.5 (1)° in mol-ecule A and 78.1 (1)° in mol-ecule B. The main difference between the two independent mol-ecules is reflected in the (H)O-C-C=C(H2) torsion angle which is -109.7 (2)° in mol-ecule A and 10.6 (2)° in mol-ecule B. An intra-molecular O-H⋯O hydrogen bond is observed in mol-ecule A. In the crystal, mol-ecules A and B are linked into pairs via bifurcated O-H⋯(N,Cl) hydrogen bonds and a weak C-H⋯O hydrogen bond links pairs of mol-ecules into chains along [100].
标题化合物C14H12ClNO3的不对称单元中有两个独立分子（A和B）。甲酯单元（C甲基-O-C=O；分子A的均方根偏差 = 0.051 Å，分子B的均方根偏差 = 0.016 Å）和氯喹啉环系统（分子A的均方根偏差 = 0.023 Å，分子B的均方根偏差 = 0.014 Å）的平均平面在分子A中形成的二面角为63.5 (1)°，在分子B中为78.1 (1)°。两个独立分子之间的主要差异体现在（H）O-C-C=C（H2）扭转角上，分子A中的该角度为 -109.7 (2)°，分子B中的为10.6 (2)°。在分子A中观察到分子内O-H⋯O氢键。在晶体中，分子A和B通过分叉的O-H⋯（N，Cl）氢键成对相连，并且一个弱的C-H⋯O氢键将分子对沿[100]连接成链。
