Information card for entry 2213765

Structure parameters

• Chemical name: (4aS,6cS)-8-Hydroxy-9-isopropyl-4,4,6c-trimethyl-1,2,3,4,4a,5,6,6c- octahydrophenanthren-3-one
• Formula: C20 H28 O2
• Calculated formula: C20 H28 O2
• SMILES: C1CC(=O)C([C@H]2CCc3c([C@]12C)cc(c(c3)C(C)C)O)(C)C
• Title of publication: (4a<i>S</i>,6c<i>S</i>)-8-Hydroxy-9-isopropyl-4,4,6c-trimethyl-1,2,3,4,4a,5,6,6c-octahydrophenanthren-3-one
• Authors of publication: Zeroual, Abdellah; Mazoir, Noureddine; Maya, Celia M.; Berraho, Moha; Auhmani, Aziz; Benharref, Ahmed
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 6
• Pages of publication: o2915 - o2915
• a: 7.5554 ± 0.0003 Å
• b: 13.3987 ± 0.0006 Å
• c: 16.7825 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1698.94 ± 0.12 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.0422
• Residual factor for significantly intense reflections: 0.0375
• Weighted residual factors for significantly intense reflections: 0.1005
• Weighted residual factors for all reflections included in the refinement: 0.1054
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes