Information card for entry 1545212

Structure parameters

• Formula: C21 H27 Br O4
• Calculated formula: C21 H27 Br O4
• SMILES: Brc1ccc(C(=O)OC[C@@]23[C@@H](C[C@H]([C@H]4[C@@H]2[C@H](CCC4)O)C(C)C)O3)cc1
• Title of publication: Total Syntheses of (-)-Hibiscone C and Lysergine: A Cyclization/Fragmentation Strategy.
• Authors of publication: Lu, Yandong; Yuan, Haosen; Zhou, Shijie; Luo, Tuoping
• Journal of publication: Organic letters
• Year of publication: 2017
• Journal volume: 19
• Journal issue: 3
• Pages of publication: 620 - 623
• a: 6.272 ± 0.0005 Å
• b: 7.7404 ± 0.0006 Å
• c: 40.175 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1950.4 ± 0.3 ų
• Cell temperature: 180 ± 0.1 K
• Ambient diffraction temperature: 180 ± 0.1 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: 0.0579
• Residual factor for significantly intense reflections: 0.0434
• Weighted residual factors for significantly intense reflections: 0.0727
• Weighted residual factors for all reflections included in the refinement: 0.0783
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No