Jin Xiu-Dan, Wu Jin-Long
Laboratory of Asymmetric Catalysis and Synthesis, Department of Chemistry, Zhejiang University, Hangzhou, Zhejiang 310027, People's Republic of China.
Acta Crystallogr Sect E Struct Rep Online. 2013 Mar 9;69(Pt 4):o505. doi: 10.1107/S1600536813005904. Print 2013 Apr 1.
In the title compound, C14H16ClNO2, the cyclo-hexyl ring has a chair conformation. The dihedral angle between the benzene ring and the mean plane of the four planar C atoms of the cyclo-hexyl ring is 45.2 (3)°. The two carbonyl groups are trans to one another, with an O=C-C=O torsion angle of -137.1 (3)°. In the crystal, mol-ecules are linked by N-H⋯O hydrogen bonds forming chains propagating along [001]. A region of disordered electron density, situated near the unit-cell corners, was treated using the SQUEEZE routine in PLATON [Spek (2009 ▶). Acta Cryst. D65, 148-155]. It gave a solvent-accessible void of ca 400 Å(3) for only 21 electrons. It is probably due to traces of the solvent of crystallization and was not taken into account during structure refinement.
在标题化合物C₁₄H₁₆ClNO₂中,环己基环呈椅式构象。苯环与环己基环的四个平面C原子的平均平面之间的二面角为45.2 (3)°。两个羰基彼此反式排列,O=C-C=O扭转角为-137.1 (3)°。在晶体中,分子通过N-H⋯O氢键相连,形成沿[001]方向延伸的链。位于晶胞角附近的一个无序电子密度区域,使用PLATON中的SQUEEZE程序[Spek (2009 ▶). Acta Cryst. D65, 148 - 155]进行处理。它给出了约400 ų的溶剂可及空隙,仅对应21个电子。这可能是由于结晶溶剂的痕量,在结构精修过程中未予以考虑。