The crystal structure and conformation of N-[2,2-dimethyl-3-(2-methylpropenyl)- cyclopropylcarbonyl]-5-methylisoxazolin-3-one |
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Authors: | Jie-You Xue Rui-Lian Shao You-Quan Zhu Xin-Kan Yao Hong-Gen Wang |
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Institution: | 1. Department of Chemistry, Nankai University, Tianjin 300071;2. Central Laboratory, Nankai University, Tianjin 300071 |
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Abstract: | The title compound has been synthesized and its crystal structure was determined by X-ray crystallographic method. The crystal is triclinic, space group P-1, with unit cell dimensions a = 6.146 (5), b = 8.473(6), c = 14.383(5) Å; α = 77.47 (4), β = 82.84 (4), γ = 69.00 (8)° and Z = 2. The results obtained reveal that the molecule of the title compound keeps a long conjugative system involving CC double bond, cyclopropane ring, carbonyl group and isoxazolinone ring and adopts a low energy conformation including s-trans of CC double bond, s-cis of carbonyl group with respect to the three-membered ring and like-s-trans of carbonyl group with the carbonyl group within the heterocyclic moiety. |
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