Information card for entry 2230490

Structure parameters

• Chemical name: 5,8-Dimethyl-3-methylene-2-oxo-3,3a,4,5,5a,6,8a,8b-octahydro- 2<i>H</i>-1-oxa-s-indacene-5-carbaldehyde
• Formula: C15 H18 O3
• Calculated formula: C15 H18 O3
• SMILES: C1(=O)C(=C)[C@@H]2C[C@]([C@@H]3CC=C([C@@H]3[C@H]2O1)C)(C=O)C
• Title of publication: 5,8-Dimethyl-3-methylene-2-oxo-3,3a,4,5,5a,6,8a,8b-octahydro-2<i>H</i>-1-oxa-s-indacene-5-carbaldehyde
• Authors of publication: Moumou, 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: 6
• Pages of publication: o1479
• a: 9.5293 ± 0.0003 Å
• b: 9.7885 ± 0.0003 Å
• c: 13.7524 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1282.79 ± 0.07 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0351
• Residual factor for significantly intense reflections: 0.0308
• Weighted residual factors for significantly intense reflections: 0.0808
• Weighted residual factors for all reflections included in the refinement: 0.0848
• Goodness-of-fit parameter for all reflections included in the refinement: 1.086
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes