Information card for entry 2217987

Structure parameters

• Chemical name: 6-Hydroxy-7-isopropyl-1,1,4a-trimethyl-2,3,4,4a,10,10a-hexahydrophenanthren- 9(1H)-one
• Formula: C20 H28 O2
• Calculated formula: C20 H28 O2
• SMILES: C1(CCC[C@@]2(c3cc(c(cc3C(=O)C[C@@H]12)C(C)C)O)C)(C)C
• Title of publication: 6-Hydroxy-7-isopropyl-1,1,4a-trimethyl-2,3,4,4a,10,10a-hexahydrophenanthren-9(1<i>H</i>)-one
• Authors of publication: Rajouani, Nezha; Ait Itto, My Youssef; Benharref, Ahmed; Auhmani, Aziz; Daran, Jean-Claude
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 4
• Pages of publication: o762
• a: 9.606 ± 0.0004 Å
• b: 12.6617 ± 0.0006 Å
• c: 14.092 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1713.99 ± 0.14 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 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: 0.0895
• Residual factor for significantly intense reflections: 0.0459
• Weighted residual factors for significantly intense reflections: 0.1094
• Weighted residual factors for all reflections included in the refinement: 0.1538
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes