Anderson Alan J, Butcher Ray J, Ollie Edward
Department of Natural Sciences, Bowie State University, 14000 Jericho Park Road, Bowie, MD 20715-9465, USA.
Department of Chemistry, Howard University, 525 College Street NW, Washington DC 20059, USA.
Acta Crystallogr E Crystallogr Commun. 2021 Feb 26;77(Pt 3):314-318. doi: 10.1107/S2056989021001778. eCollection 2021 Mar 1.
The first title benzoyl amide, CHClNO (), crystallizes in the monoclinic space group 2/ with = 4 and the second, CHClNO (), also crystallizes in 2/ with = 8 (' = 2), thus there are two independent mol-ecules in the asymmetric unit. In , the phenyl ring makes a dihedral angle of 50.8 (3)° with the amide moiety with the C=O group on the same side of the mol-ecule as the C-Cl group. One meth-oxy group is almost in the plane of the benzene ring, while the eth-oxy and other meth-oxy substituent are arranged on opposite sides of the ring with the eth-oxy group occupying the same side of the ring as the C=O group in the amide moiety. For one of the two mol-ecules in , both the amide and 5,5-dimethyl-3-oxo-cyclo-hex-1-en-1-yl moieties are disordered over two sets of sites with occupancies of 0.551 (2)/0.449 (2) with the major difference between the two conformers being due to the conformation adopted by the cyclo-hex-2-en-1-one ring. The three mol-ecules in (, the undisordered mol-ecule and the two disorder components) differ in the arrangement of the subsituents on the phenyl ring and the conformation adopted by their 5,5-dimethyl-3-oxo-cyclo-hex-1-en-1-yl moieties. In the crystal of , N-H⋯O hydrogen bonds link the mol-ecules into a zigzag chain propagating in the [001] direction. For a combination of C-H⋯O and N-H⋯O inter-molecular inter-actions link the mol-ecules into a zigzag ribbon propagating in the [001] direction.
首个标题苯甲酰胺CHClNO()以单斜空间群2/结晶,晶胞参数 = 4,第二个标题化合物CHClNO()也以2/结晶,晶胞参数 = 8(' = 2),因此不对称单元中有两个独立分子。在 中,苯环与酰胺部分形成50.8 (3)°的二面角,C=O基团与C-Cl基团在分子的同一侧。一个甲氧基几乎在苯环平面内,而乙氧基和另一个甲氧基取代基位于环的相对两侧,乙氧基与酰胺部分的C=O基团在环的同一侧。对于 中的两个分子之一,酰胺和5,5 - 二甲基 - 3 - 氧代 - 环己 - 1 - 烯 - 1 - 基部分在两组位置上无序,占有率为0.551 (2)/0.449 (2),两种构象体之间的主要差异在于环己 - 2 - 烯 - 1 - 酮环所采取的构象。 中的三个分子(未无序的分子和两个无序组分)在苯环上取代基的排列以及它们的5,5 - 二甲基 - 3 - 氧代 - 环己 - 1 - 烯 - 1 - 基部分所采取的构象方面有所不同。在 的晶体中,N - H⋯O氢键将分子连接成沿[001]方向传播的锯齿链。对于 ,C - H⋯O和N - H⋯O分子间相互作用的组合将分子连接成沿[001]方向传播的锯齿带。