Information card for entry 2242304

Structure parameters

• Common name: 7-hydroxyroyleanone
• Chemical name: (4b<i>S</i>,8a<i>S</i>,10<i>S</i>)-3,10-Dihydroxy-2-isopropyl-4b,8,8-trimethyl-4b,5,6,7,8,8a,9,10-octahydrophenanthrene-1,4-dione
• Formula: C20 H28 O4
• Calculated formula: C20 H28 O4
• SMILES: [C@]12([C@H](C(CCC1)(C)C)C[C@@H](C1=C2C(=O)C(=C(C1=O)C(C)C)O)O)C
• Title of publication: Crystal structure of 7β-hydroxyroyleanone isolated from <i>Taxodium ascendens</i> (B.)
• Authors of publication: Xu, Shicheng; Ma, Xinhua; Ke, Ruifang; Deng, Shihao; Yang, Xinzhou; Song, Ping
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2017
• Journal volume: 73
• Journal issue: 10
• Pages of publication: 1414 - 1416
• a: 10.257 ± 0.0018 Å
• b: 7.6151 ± 0.0013 Å
• c: 11.503 ± 0.002 Å
• α: 90°
• β: 101.11 ± 0.003°
• γ: 90°
• Cell volume: 881.6 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0322
• Residual factor for significantly intense reflections: 0.0303
• Weighted residual factors for significantly intense reflections: 0.0812
• Weighted residual factors for all reflections included in the refinement: 0.083
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes