Information card for entry 2242341

Structure parameters

• Chemical name: (4b<i>S</i>)-3-Hydroxy-2-isopropyl-4b,8,8-trimethyl-4b,5,6,7,8,8a-hexahydrophenanthrene-1,4-dione
• Formula: C20 H26 O3
• Calculated formula: C20 H26 O3
• SMILES: [C@]12([C@H](C(CCC1)(C)C)C=CC1=C2C(=O)C(=C(C1=O)C(C)C)O)C
• Title of publication: Crystal structure of 6,7-dehydroroyleanone isolated from <i>Taxodium distichum</i> (L.) Rich.
• Authors of publication: Chen, Li; Ma, Xinhua; Deng, ShiHao; Yang, XinZhou; Song, Ping
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2018
• Journal volume: 74
• Journal issue: 1
• Pages of publication: 62 - 64
• a: 10.4348 ± 0.0017 Å
• b: 7.6726 ± 0.0013 Å
• c: 10.821 ± 0.0018 Å
• α: 90°
• β: 97.773 ± 0.003°
• γ: 90°
• Cell volume: 858.4 ± 0.2 ų
• Cell temperature: 296.15 K
• Ambient diffraction temperature: 296.15 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: 0.0553
• Residual factor for significantly intense reflections: 0.0473
• Weighted residual factors for significantly intense reflections: 0.1332
• Weighted residual factors for all reflections included in the refinement: 0.1425
• Goodness-of-fit parameter for all reflections included in the refinement: 1.082
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes