Information card for entry 2214903

Structure parameters

• Chemical name: (4aS*,10aR*)-7-Hydroxy-8-isopropyl-1,1,4a-trimethyl-1,2,3,4,4a,9,10,10a- octahydrophenanthren-2-one
• Formula: C20 H28 O2
• Calculated formula: C20 H28 O2
• SMILES: C1(C(=O)CC[C@@]2(c3ccc(c(c3CC[C@@H]12)C(C)C)O)C)(C)C
• Title of publication: (4a<i>S</i>*,10a<i>R</i>*)-7-Hydroxy-8-isopropyl-1,1,4a-trimethyl-1,2,3,4,4a,9,10,10a-octahydrophenanthren-2-one
• Authors of publication: Zeroual, Abdellah; Mazoir, Noureddine; Berraho, Moha; Auhmani, Aziz; Benharref, Ahmed
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 8
• Pages of publication: o3497 - o3498
• a: 7.1873 ± 0.0004 Å
• b: 14.2273 ± 0.0009 Å
• c: 8.386 ± 0.0004 Å
• α: 90°
• β: 96.952 ± 0.004°
• γ: 90°
• Cell volume: 851.21 ± 0.08 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.052
• Residual factor for significantly intense reflections: 0.0448
• Weighted residual factors for significantly intense reflections: 0.12
• Weighted residual factors for all reflections included in the refinement: 0.1255
• Goodness-of-fit parameter for all reflections included in the refinement: 1.087
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes