Information card for entry 1514195

Structure parameters

• Formula: C33 H41 Br O5
• Calculated formula: C33 H41 Br O5
• SMILES: Brc1ccc(C(=O)O[C@H]2CC[C@@]3([C@H]4Cc5c(c(c(OC)cc5[C@@]4([C@@H](OC(=O)C)C[C@H]3C2(C)C)C)C)C)C)cc1.Brc1ccc(C(=O)O[C@@H]2CC[C@]3([C@@H]4Cc5c(c(c(OC)cc5[C@]4([C@H](OC(=O)C)C[C@@H]3C2(C)C)C)C)C)C)cc1
• Title of publication: Enantioselective total synthesis of (-)-walsucochin B.
• Authors of publication: Xu, Shiyan; Gu, Jixiang; Li, Huilin; Ma, Donghui; Xie, Xingang; She, Xuegong
• Journal of publication: Organic letters
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 7
• Pages of publication: 1996 - 1999
• a: 10.3108 ± 0.0004 Å
• b: 21.7962 ± 0.0011 Å
• c: 13.5496 ± 0.0005 Å
• α: 90°
• β: 96.881 ± 0.003°
• γ: 90°
• Cell volume: 3023.2 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1088
• Residual factor for significantly intense reflections: 0.0558
• Weighted residual factors for significantly intense reflections: 0.1218
• Weighted residual factors for all reflections included in the refinement: 0.1523
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No