Information card for entry 2235792

Structure parameters

• Chemical name: Methyl 2-(4a,8-Dimethyl-7-oxodecahydronaphthalen-2-yl)acrylate
• Formula: C16 H24 O3
• Calculated formula: C16 H24 O3
• SMILES: C1[C@@H](CC[C@]2(CCC(=O)[C@H]([C@H]12)C)C)C(=C)C(=O)OC
• Title of publication: Methyl 2-(4a,8-Dimethyl-7-oxodecahydronaphthalen-2-yl)acrylate
• Authors of publication: Tebbaa, Mohamed; Benharref, Ahmed; Daran, Jean-Claude; Barkaoui, Latifa; Berraho, Moha
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 8
• Pages of publication: o2391
• a: 7.3359 ± 0.0001 Å
• b: 7.3359 ± 0.0001 Å
• c: 54.7419 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2945.96 ± 0.09 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 3
• Space group number: 92
• Hermann-Mauguin space group symbol: P 41 21 2
• Hall space group symbol: P 4abw 2nw
• Residual factor for all reflections: 0.0433
• Residual factor for significantly intense reflections: 0.0424
• Weighted residual factors for significantly intense reflections: 0.1068
• Weighted residual factors for all reflections included in the refinement: 0.1072
• Goodness-of-fit parameter for all reflections included in the refinement: 1.222
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes