Information card for entry 2217785

Structure parameters

• Chemical name: (4aS,10aS)-7-Hydroxy-8-isopropyl-1,1,4a-trimethyl-1,2,3,4,4a,9,10,10a- octahydrophenanthrene
• Formula: C20 H30 O
• Calculated formula: C20 H30 O
• SMILES: Oc1ccc2[C@]3(CCCC([C@@H]3CCc2c1C(C)C)(C)C)C
• Title of publication: (4a<i>S</i>,10a<i>S</i>)-7-Hydroxy-8-isopropyl-1,1,4a-trimethyl-1,2,3,4,4a,9,10,10a-octahydrophenanthrene: a new diterpenoid compound
• Authors of publication: Zeroual, Abdellah; Mazoir, Noureddine; Daran, Jean-Claude; Akssira, Mohamed; Benharref, Ahmed
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 3
• Pages of publication: o604 - o605
• a: 10.5422 ± 0.0005 Å
• b: 12.1343 ± 0.0005 Å
• c: 14.8245 ± 0.0006 Å
• α: 70.578 ± 0.004°
• β: 70.096 ± 0.004°
• γ: 89.968 ± 0.003°
• Cell volume: 1668.01 ± 0.14 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 3
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0656
• Residual factor for significantly intense reflections: 0.04
• Weighted residual factors for significantly intense reflections: 0.0919
• Weighted residual factors for all reflections included in the refinement: 0.1092
• Goodness-of-fit parameter for all reflections included in the refinement: 0.978
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes