Information card for entry 2224950

Structure parameters

• Chemical name: Isopropyl <i>ent</i>-15α-bromo-16-oxobeyeran-19-oate
• Formula: C23 H35 Br O3
• Calculated formula: C23 H35 Br O3
• SMILES: Br[C@@H]1C(=O)[C@]2(CC[C@H]3[C@@]4(CCC[C@]([C@H]4CC[C@@]13C2)(C(=O)OC(C)C)C)C)C
• Title of publication: Isopropyl <i>ent</i>-15α-bromo-16-oxobeyeran-19-oate
• Authors of publication: Chen, Junqing
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 2
• Pages of publication: o431
• a: 11.203 ± 0.003 Å
• b: 11.8 ± 0.003 Å
• c: 16.988 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2245.7 ± 1.1 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.1039
• Residual factor for significantly intense reflections: 0.0466
• Weighted residual factors for significantly intense reflections: 0.0899
• Weighted residual factors for all reflections included in the refinement: 0.1084
• Goodness-of-fit parameter for all reflections included in the refinement: 0.955
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes