Information card for entry 4130548

Structure parameters

• Formula: C37 H32 N2 O4 S2
• Calculated formula: C37 H32 N2 O4 S2
• SMILES: [C@H]1([C@H](c2c(cccc2)N1S(=O)(=O)c1ccc(cc1)C)c1cc2c(cccc2)n1S(=O)(=O)c1ccc(cc1)C)Cc1ccccc1.[C@@H]1([C@@H](c2c(cccc2)N1S(=O)(=O)c1ccc(cc1)C)c1cc2c(cccc2)n1S(=O)(=O)c1ccc(cc1)C)Cc1ccccc1
• 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: 11.638 ± 0.005 Å
• b: 9.695 ± 0.003 Å
• c: 28.574 ± 0.01 Å
• α: 90°
• β: 96.741 ± 0.011°
• γ: 90°
• Cell volume: 3202 ± 2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.2009
• Residual factor for significantly intense reflections: 0.0699
• Weighted residual factors for significantly intense reflections: 0.1038
• Weighted residual factors for all reflections included in the refinement: 0.1371
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No