Information card for entry 4025576

Structure parameters

• Formula: C25 H Br2 O5
• Calculated formula: C25 H26 Br2 O5
• SMILES: Brc1ccc(cc1)C(=O)O[C@@H]1[C@H]2[C@@](CCCOC(=O)c3ccc(Br)cc3)(O[C@@]1(CC2)C)C
• Title of publication: Biomimetic Total Synthesis of (+)-Chabranol
• Authors of publication: Xiaolei Wang; Jie Zheng; Qiang Chen; Huaiji Zheng; Yongping He; Juan Yang; Xuegong She
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2010
• Journal volume: 75
• Pages of publication: 5392 - 5394
• a: 6.254 ± 0.0003 Å
• b: 10.8365 ± 0.0006 Å
• c: 35.4475 ± 0.0019 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2402.3 ± 0.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.1198
• Residual factor for significantly intense reflections: 0.0441
• Weighted residual factors for significantly intense reflections: 0.0996
• Weighted residual factors for all reflections included in the refinement: 0.1372
• Goodness-of-fit parameter for all reflections included in the refinement: 0.823
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No