1-（4-溴苯基）-3-丁炔-1-酮的晶体结构
Crystal structure of 1-(4-bromo-phen-yl)but-3-yn-1-one.
作者信息
Siddiqui Shaziyaparveen K, Ramana C V, Gonnade Rajesh G
机构信息
Division of Organic Synthesis, CSIR-National Chemical Laboratory, Dr. Homi, Bhabha Road, Pashan, Pune-411008, India.
Academy of Scientific and Innovative Research (AcSIR), Sector 19, Kamla Nehru Nagar, Ghaziabad, Uttar Pradesh 201002, India.
出版信息
Acta Crystallogr E Crystallogr Commun. 2023 Jun 13;79(Pt 7):633-636. doi: 10.1107/S205698902300508X. eCollection 2023 Jun 1.
The title compound, 1-(4-bromo-phen-yl)but-3-yn-1-one, CHBrO, crystallizes in the monoclinic space group 2/ with one mol-ecule in the asymmetric unit. The structure displays a planar geometry. The crystal structure is consolidated by C-H⋯O hydrogen bonding and a short C=O⋯C≡C (acetyl-ene) contacts. Hirshfeld surface analysis indicates that H⋯H, C⋯H/H⋯C and H⋯Br/Br⋯H inter-actions play a more important role in consolidating the crystal structure compared to H⋯O/O⋯H and C⋯C contacts.
标题化合物1-(4-溴苯基)丁-3-炔-1-酮（CHBrO）以单斜空间群2/结晶，不对称单元中有一个分子。该结构呈现平面几何形状。晶体结构通过C-H⋯O氢键和短的C=O⋯C≡C（乙炔）接触得以巩固。 Hirshfeld表面分析表明，与H⋯O/O⋯H和C⋯C接触相比，H⋯H、C⋯H/H⋯C和H⋯Br/Br⋯H相互作用在巩固晶体结构方面发挥了更重要的作用。
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