Information card for entry 4025422

Structure parameters

• Formula: C20 H17 Br O3
• Calculated formula: C20 H17 Br O3
• SMILES: Brc1ccc([C@H]2C(=C[C@@H]3O[C@@]3(C2)c2ccccc2)C(=O)OC)cc1
• Title of publication: Highly Selective Ylide-Initiated Michael Addition/Cyclization Reaction for Synthesis of Cyclohexadiene Epoxide and Vinylcyclopropane Derivatives
• Authors of publication: Ben-Hu Zhu; Rui Zhou; Jun-Cheng Zheng; Xian-Ming Deng; Xiu-Li Sun; Qi Shen; Yong Tang
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2010
• Journal volume: 75
• Pages of publication: 3454 - 3457
• a: 25.32 ± 0.005 Å
• b: 5.5127 ± 0.001 Å
• c: 13.832 ± 0.002 Å
• α: 90°
• β: 113.078 ± 0.003°
• γ: 90°
• Cell volume: 1776.2 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0932
• Residual factor for significantly intense reflections: 0.0647
• Weighted residual factors for significantly intense reflections: 0.1471
• Weighted residual factors for all reflections included in the refinement: 0.1558
• Goodness-of-fit parameter for all reflections included in the refinement: 0.866
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No