Information card for entry 2242202

Structure parameters

• Common name: [taxodione]
• Chemical name: (4b<i>S</i>)-4-Hydroxy-2-isopropyl-4b,8,8-trimethyl-4b,5,6,7,8,8a-hexahydrophenanthrene-3,9-dione
• Formula: C20 H26 O3
• Calculated formula: C20 H26 O3
• SMILES: O=C1C(=CC2=CC(=O)[C@@H]3[C@](CCCC3(C)C)(C2=C1O)C)C(C)C
• Title of publication: Crystal structure of taxodione isolated from <i>Taxodium ascendens</i> (B.)
• Authors of publication: Ke, Rui-Fang; Xu, Shi-Cheng; Song, Ping; Deng, Shi-Hao; Ma, Xin-Hua; Yang, Xin-Zhou
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2017
• Journal volume: 73
• Journal issue: 7
• Pages of publication: 1102 - 1104
• a: 9.5008 ± 0.0015 Å
• b: 13.22 ± 0.002 Å
• c: 13.584 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1706.2 ± 0.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 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: 0.0389
• Residual factor for significantly intense reflections: 0.0343
• Weighted residual factors for significantly intense reflections: 0.0839
• Weighted residual factors for all reflections included in the refinement: 0.0875
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes