Information card for entry 2229642

Structure parameters

• Chemical name: 7-Hydroxy-8-isopropyl-1,1,4a-trimethyl-4a,9,10,10a-tetrahydro- phenanthren-2(1<i>H</i>)-one
• Formula: C20 H26 O2
• Calculated formula: C20 H26 O2
• SMILES: C1(C(=O)C=C[C@@]2(c3ccc(c(c3CC[C@@H]12)C(C)C)O)C)(C)C
• Title of publication: 7-Hydroxy-8-isopropyl-1,1,4a-trimethyl-4a,9,10,10a-tetrahydro-phenanthren-2(1<i>H</i>)-one
• Authors of publication: Benharref, Ahmed; Lassaba, Essêdiya; Mazoir, Noureddine; Daran, Jean-Claude; Berraho, Moha
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 4
• Pages of publication: o906
• a: 11.6731 ± 0.0008 Å
• b: 6.4314 ± 0.0004 Å
• c: 12.1488 ± 0.001 Å
• α: 90°
• β: 111.592 ± 0.009°
• γ: 90°
• Cell volume: 848.06 ± 0.12 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 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: 0.0583
• Residual factor for significantly intense reflections: 0.0466
• Weighted residual factors for significantly intense reflections: 0.1168
• Weighted residual factors for all reflections included in the refinement: 0.1279
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes