1-(9,10-二氧代-9,10-二氢蒽-1-基)-3-丙酰基硫脲的晶体结构、 Hirshfeld表面及计算研究
Crystal structure, Hirshfeld surface and computational study of 1-(9,10-dioxo-9,10-di-hydroanthracen-1-yl)-3-propano-ylthio-urea.
作者信息
Ifeanyieze Kenechukwu J, Ayiya Bikimi B, Okpareke Obinna C, Groutso Tatiana V, Asegbeloyin Jonnie N
机构信息
Department of Pure and Industrial Chemistry, University of Nigeria, Nsukka, Enugu State, Nigeria.
Universal College of Learning, Private Bag 11022, Palmerston North, New Zealand.
出版信息
Acta Crystallogr E Crystallogr Commun. 2022 Mar 29;78(Pt 4):439-444. doi: 10.1107/S2056989022003127. eCollection 2022 Apr 1.
Abstract
The title compound, CHNOS, crystallizes in the ortho-rhom-bic crystal system and space group. The thio-urea chromophore is planar to an r.m.s deviation of 0.032 Å with the thiol-ate sulfur atom being the most deviated. Bifurcated N-H⋯O intra-molecular hydrogen bonds result in an (6) supra-molecular synthon. In the crystal, mol-ecules are linked by N-H⋯O inter-molecular hydrogen-bonding inter-actions and stabilized by C-H⋯π and π-π inter-actions. Hirshfeld surface analysis and fingerprint plot indicate the H⋯H inter-molecular contacts as the highest contributor to the overall surface contacts (38%) and this is supported by the high dispersive and electrostatic inter-action energies.
摘要
标题化合物CHNOS以正交晶系和空间群结晶。硫脲发色团呈平面状，均方根偏差为0.032 Å，硫醇盐硫原子偏差最大。分叉的N-H⋯O分子内氢键导致形成一个（6）超分子合成子。在晶体中，分子通过N-H⋯O分子间氢键相互作用连接，并通过C-H⋯π和π-π相互作用得以稳定。 Hirshfeld表面分析和指纹图谱表明，H⋯H分子间接触对整体表面接触的贡献最大（38%），这得到了高色散和静电相互作用能的支持。
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