Information card for entry 2207306

Structure parameters

• Chemical name: 8-acetyl-7-hydroxy-3-isopropenyl-10-methylperhydrophenanthren-1-one
• Formula: C20 H30 O3
• Calculated formula: C20 H30 O3
• SMILES: O=C1C[C@@H](C[C@H]2[C@H]3[C@](O)([C@@H](C[C@]12C)C(=O)C)CCCC3)C(=C)C
• Title of publication: (3<i>R</i>,5<i>S</i>,6<i>S</i>,8<i>R</i>,10<i>S</i>)-8-Acetyl-7-hydroxy-3-isopropenyl-10-methylperhydrophenanthren-1-one
• Authors of publication: Kooijman, Huub; Sarabèr, Florence C. E.; Groot, Aede de; Spek, Anthony L.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 11
• Pages of publication: o3921 - o3922
• a: 6.1236 ± 0.0009 Å
• b: 13.816 ± 0.0018 Å
• c: 21.026 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1778.9 ± 0.4 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 3
• 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: 0.0974
• Residual factor for significantly intense reflections: 0.0463
• Weighted residual factors for significantly intense reflections: 0.0852
• Weighted residual factors for all reflections included in the refinement: 0.0988
• 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: Yes