Information card for entry 4129583

Structure parameters

• Formula: C20 H21 Br O5
• Calculated formula: C20 H21 Br O5
• SMILES: Brc1cc2c3c(c1)C[C@H]([C@@H]3[C@H]1O[C@H]3CC(=O)[C@]1([C@H]2O)[C@H]1OCC[C@@]31O)C
• Title of publication: Enantioselective Total Synthesis of (-)-Incarviatone A.
• Authors of publication: Hong, Benke; Li, Chao; Wang, Zhen; Chen, Jie; Li, Houhua; Lei, Xiaoguang
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2015
• Journal volume: 137
• Journal issue: 37
• Pages of publication: 11946 - 11949
• a: 8.1977 ± 0.0019 Å
• b: 12.821 ± 0.003 Å
• c: 17.153 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1802.8 ± 0.7 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 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: 0.0565
• Residual factor for significantly intense reflections: 0.0382
• Weighted residual factors for significantly intense reflections: 0.0617
• Weighted residual factors for all reflections included in the refinement: 0.0678
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No