Information card for entry 1547905

Structure parameters

• Formula: C29 H33 Br O4
• Calculated formula: C29 H33 Br O4
• SMILES: Brc1ccc(C(=O)O[C@@H]2[C@]3(C(=O)C[C@H]4[C@](CC2)([C@H](CC4(C)C)OCc2ccccc2)C3)C)cc1.Brc1ccc(C(=O)O[C@H]2[C@@]3(C(=O)C[C@@H]4[C@@](CC2)([C@@H](CC4(C)C)OCc2ccccc2)C3)C)cc1
• Title of publication: Asymmetric Total Synthesis of (-)-Clovan-2,9-dione Using Rh(I)-Catalyzed [3 + 2 + 1] Cycloaddition of 1-Yne-vinylcyclopropane and CO.
• Authors of publication: Yang, Jun; Xu, Wenbo; Cui, Qi; Fan, Xing; Wang, Lu-Ning; Yu, Zhi-Xiang
• Journal of publication: Organic letters
• Year of publication: 2017
• Journal volume: 19
• Journal issue: 22
• Pages of publication: 6040 - 6043
• a: 9.8378 ± 0.0011 Å
• b: 10.0606 ± 0.001 Å
• c: 14.0335 ± 0.0012 Å
• α: 70.001 ± 0.009°
• β: 80.759 ± 0.008°
• γ: 83.195 ± 0.009°
• Cell volume: 1285.2 ± 0.2 ų
• Cell temperature: 180 ± 0.1 K
• Ambient diffraction temperature: 180 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1742
• Residual factor for significantly intense reflections: 0.0841
• Weighted residual factors for significantly intense reflections: 0.1968
• Weighted residual factors for all reflections included in the refinement: 0.2466
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No