Information card for entry 4130547

Structure parameters

• Formula: C24 H18 Br N O3 S
• Calculated formula: C24 H18 Br N O3 S
• SMILES: Brc1ccc(cc1)C(=O)[C@H]1N(S(=O)(=O)c2ccc(cc2)C)c2ccccc2[C@@H]1C#C
• Title of publication: Catalytic Asymmetric [4 + 1] Annulation of Sulfur Ylides with Copper-Allenylidene Intermediates.
• Authors of publication: Wang, Qiang; Li, Tian-Ren; Lu, Liang-Qiu; Li, Miao-Miao; Zhang, Kai; Xiao, Wen-Jing
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2016
• Journal volume: 138
• Journal issue: 27
• Pages of publication: 8360 - 8363
• a: 9.4218 ± 0.0011 Å
• b: 9.4218 ± 0.0011 Å
• c: 41.184 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 3166.1 ± 0.6 ų
• Cell temperature: 100.01 ± 0.1 K
• Ambient diffraction temperature: 100.01 ± 0.1 K
• Number of distinct elements: 6
• Space group number: 170
• Hermann-Mauguin space group symbol: P 65
• Hall space group symbol: P 65
• Residual factor for all reflections: 0.0879
• Residual factor for significantly intense reflections: 0.0564
• Weighted residual factors for significantly intense reflections: 0.1079
• Weighted residual factors for all reflections included in the refinement: 0.1201
• Goodness-of-fit parameter for all reflections included in the refinement: 1.142
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No