Information card for entry 2239764

Structure parameters

• Chemical name: (4b<i>S</i>,8a<i>S</i>)-1-Isopropyl-4b,8,8-trimethyl-4b,5,6,7,8,8a,9,10-octahydrophenanthren-2-yl benzoate
• Formula: C27 H34 O2
• Calculated formula: C27 H34 O2
• SMILES: O(c1c(c2c(cc1)[C@]1(CCCC([C@@H]1CC2)(C)C)C)C(C)C)C(=O)c1ccccc1
• Title of publication: (4b<i>S</i>,8a<i>S</i>)-1-Isopropyl-4b,8,8-trimethyl-4b,5,6,7,8,8a,9,10-octahydrophenanthren-2-yl benzoate
• Authors of publication: Oubabi, Radouane; Auhmani, Aziz; Ait Itto, My Youssef; Auhmani, Abdelwahed; Daran, Jean-Claude
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 8
• Pages of publication: o866 - o867
• a: 7.7369 ± 0.0003 Å
• b: 7.2079 ± 0.0004 Å
• c: 20.2499 ± 0.0009 Å
• α: 90°
• β: 99.816 ± 0.004°
• γ: 90°
• Cell volume: 1112.74 ± 0.09 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: 0.0408
• Residual factor for significantly intense reflections: 0.0379
• Weighted residual factors for significantly intense reflections: 0.0917
• Weighted residual factors for all reflections included in the refinement: 0.0947
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes