Information card for entry 4127846

Structure parameters

• Formula: C32 H41 N O4 S
• Calculated formula: C32 H41 N O4 S
• SMILES: S(=O)(=O)(N1[C@@H]2[C@@]3(CCOCc4ccccc4)[C@@](CC=C2)([C@@H](C1)CC[C@@H]1[C@]3(O)CCC1)C)c1ccc(C)cc1.S(=O)(=O)(N1[C@H]2[C@]3(CCOCc4ccccc4)[C@](CC=C2)([C@H](C1)CC[C@H]1[C@@]3(O)CCC1)C)c1ccc(C)cc1
• Title of publication: Enantioselective Total Synthesis of (-)-Caldaphnidine O via a Radical Cyclization Cascade.
• Authors of publication: Guo, Lian-Dong; Hu, Jingping; Zhang, Yan; Tu, Wentong; Zhang, Yue; Pu, Fan; Xu, Jing
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2019
• Journal volume: 141
• Journal issue: 33
• Pages of publication: 13043 - 13048
• a: 9.5539 ± 0.0004 Å
• b: 12.1097 ± 0.0005 Å
• c: 12.261 ± 0.0005 Å
• α: 96.913 ± 0.001°
• β: 94.194 ± 0.001°
• γ: 99.17 ± 0.001°
• Cell volume: 1384.04 ± 0.1 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0477
• Residual factor for significantly intense reflections: 0.0375
• Weighted residual factors for significantly intense reflections: 0.0918
• Weighted residual factors for all reflections included in the refinement: 0.0982
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No