Information card for entry 4110743

Structure parameters

• Formula: C18 H14 Br N
• Calculated formula: C18 H14 Br N
• SMILES: Brc1ccc([C@H]2[C@H]([C@@H]2C#N)/C=C/c2ccccc2)cc1
• Title of publication: Enantioselective Synthesis of Vinylcyclopropanes and Vinylepoxides Mediated by Camphor-Derived Sulfur Ylides: Rationale of Enantioselectivity, Scope, and Limitation
• Authors of publication: Xian-Ming Deng; Ping Cai; Song Ye; Xiu-Li Sun; Wei-Wei Liao; Kai Li; Yong Tang; Yun-Dong Wu; Li-Xin Dai
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2006
• Journal volume: 128
• Pages of publication: 9730 - 9740
• a: 6.9897 ± 0.0011 Å
• b: 9.7442 ± 0.0015 Å
• c: 11.9069 ± 0.0019 Å
• α: 100.29 ± 0.003°
• β: 107.477 ± 0.003°
• γ: 91.366 ± 0.003°
• Cell volume: 758.5 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0979
• Residual factor for significantly intense reflections: 0.0582
• Weighted residual factors for significantly intense reflections: 0.1349
• Weighted residual factors for all reflections included in the refinement: 0.1522
• Goodness-of-fit parameter for all reflections included in the refinement: 0.839
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No