Information card for entry 2229644

Structure parameters

• Chemical name: 1-(4a,8-Dimethyl-1,2,3,4,4a,5,6,8a-octahydronaphthalen-2-yl)- 3-phenylprop-2-en-1-one
• Formula: C21 H26 O
• Calculated formula: C21 H26 O
• SMILES: [C@@H]12C(=CCC[C@]1(CC[C@@H](C2)C(=O)/C=C/c1ccccc1)C)C
• Title of publication: 1-(4a,8-Dimethyl-1,2,3,4,4a,5,6,8a-octahydronaphthalen-2-yl)-3-phenylprop-2-en-1-one
• Authors of publication: Tebbaa, Mohamed; Benharref, Ahmed; Berraho, Moha; Daran, Jean-Claude; Akssira, Mohamed; Elhakmaoui, Ahmed
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 4
• Pages of publication: o969
• a: 9.576 ± 0.0008 Å
• b: 11.3542 ± 0.0011 Å
• c: 15.7852 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1716.3 ± 0.3 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: 0.0418
• Residual factor for significantly intense reflections: 0.0373
• Weighted residual factors for significantly intense reflections: 0.0857
• Weighted residual factors for all reflections included in the refinement: 0.0892
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes