Information card for entry 2230269

Structure parameters

• Chemical name: 1-(4a,8-Dimethyl-1,2,3,4,4a,5,6,8a-octahydronaphthalen-2-yl)- 3-(4-methylphenyl)prop-2-en-1-one
• Formula: C22 H28 O
• Calculated formula: C22 H28 O
• SMILES: [C@@H]12[C@@](CC[C@H](C(=O)/C=C/c3ccc(cc3)C)C1)(C)CCC=C2C
• Title of publication: 1-(4a,8-Dimethyl-1,2,3,4,4a,5,6,8a-octahydronaphthalen-2-yl)-3-(4-methylphenyl)prop-2-en-1-one
• Authors of publication: Tebbaa, Mohamed; Benharref, Ahmed; Berraho, Moha; Avignant, Daniel; Oudahmane, Abdelghani; Akssira, Mohamed
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 6
• Pages of publication: o1381
• a: 7.1577 ± 0.0002 Å
• b: 10.3456 ± 0.0002 Å
• c: 12.3663 ± 0.0003 Å
• α: 90°
• β: 95.557 ± 0.001°
• γ: 90°
• Cell volume: 911.43 ± 0.04 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.0424
• Residual factor for significantly intense reflections: 0.039
• Weighted residual factors for significantly intense reflections: 0.0975
• Weighted residual factors for all reflections included in the refinement: 0.1022
• Goodness-of-fit parameter for all reflections included in the refinement: 1.109
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes