Information card for entry 4127387

Structure parameters

• Formula: C28 H41 N O4 S
• Calculated formula: C28 H41 N O4 S
• SMILES: S(=O)(=O)(c1ccc(C)cc1)N1[C@@H]2[C@@]3(C4=C([C@@H](O)CCC4)C[C@H](C1)[C@]3(C)CC[C@@H]2C(C)C)CCO
• Title of publication: Total Synthesis of Dapholdhamine B and Dapholdhamine B Lactone.
• Authors of publication: Guo, Lian-Dong; Hou, Jieping; Tu, Wentong; Zhang, Yan; Zhang, Yue; Chen, Louxi; Xu, Jing
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2019
• Journal volume: 141
• Journal issue: 29
• Pages of publication: 11713 - 11720
• a: 9.098 ± 0.006 Å
• b: 10.652 ± 0.003 Å
• c: 13.365 ± 0.006 Å
• α: 90°
• β: 103.019 ± 0.019°
• γ: 90°
• Cell volume: 1261.9 ± 1.1 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0503
• Residual factor for significantly intense reflections: 0.0474
• Weighted residual factors for significantly intense reflections: 0.1189
• Weighted residual factors for all reflections included in the refinement: 0.1216
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No