Jones Roderick C, Twamley Brendan
Synthesis and Solid State Pharmaceutical Centre (SSPC), School of Chemical and, Bioprocess Engineering, University College Dublin, Belfield, Dublin 4, Ireland.
School of Chemistry, Trinity College Dublin, University of Dublin, College Green, Dublin 2, Ireland.
Acta Crystallogr E Crystallogr Commun. 2018 Oct 16;74(Pt 11):1584-1588. doi: 10.1107/S2056989018013889. eCollection 2018 Nov 1.
Two independent samples of the title compound, alternatively 2-chloro--(4-methylphenyl)prop-an-amide, CHClNO, , were studied using Cu α, , and Mo α, , radiation as part of a continuous crystallization study. The mol-ecule crystallizes with disorder in the Cl/terminal methyl positions [occupancies for the major disorder component of 0.783 (2) in and and 0.768 (2) in ] and exhibits N-C bond lengths of 1.3448 (19), 1.344 (2) Å, C=O bond lengths of 1.2233 (18) and 1.2245 (19) Å and an acetamide moiety C-N-C-C torsion angle of 179.00 (13), 178.97 (14) ° for and , respectively. In the crystal, chains along the axis are formed N-H⋯O hydrogen bonds between acetamide groups, as well as C-H⋯O inter-actions. These chains arrange themselves into parallel running stacks which display weak C-Cl⋯O=C halogen bonding as well as weak C-H⋯π inter-actions.
作为连续结晶研究的一部分，使用铜α射线和钼α射线对标题化合物（即2-氯-（4-甲基苯基）丙酰胺，CHClNO）的两个独立样本进行了研究。该分子在Cl/末端甲基位置存在无序结晶[在……中主要无序组分的占有率为0.783（2），在……中为0.768（2）]，其N-C键长为1.3448（19）、1.344（2）Å，C=O键长为1.2233（18）和1.2245（19）Å，对于……和……，乙酰胺部分的C-N-C-C扭转角分别为179.00（13）、178.97（14）°。在晶体中，沿轴形成了链状结构，乙酰胺基团之间通过N-H⋯O氢键以及C-H⋯O相互作用连接。这些链排列成平行的堆积结构，表现出弱的C-Cl⋯O=C卤键以及弱的C-H⋯π相互作用。
