Information card for entry 2224187

Structure parameters

• Chemical name: 3-Hydroxy-5,5-dimethyl-2-(2-oxopropyl)cyclohex-2-enone
• Formula: C11 H16 O3
• Calculated formula: C11 H16 O3
• SMILES: O=C1C(=C(O)CC(C1)(C)C)CC(=O)C
• Title of publication: 3-Hydroxy-5,5-dimethyl-2-(2-oxopropyl)cyclohex-2-enone
• Authors of publication: Martínez, Roberto; Hernández-Ortega, Simón; Triana, Liz; Camacho, Jose
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 12
• Pages of publication: o3186
• a: 10.005 ± 0.003 Å
• b: 13.633 ± 0.004 Å
• c: 8.441 ± 0.002 Å
• α: 90°
• β: 105.352 ± 0.004°
• γ: 90°
• Cell volume: 1110.3 ± 0.5 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0559
• Residual factor for significantly intense reflections: 0.0449
• Weighted residual factors for significantly intense reflections: 0.1196
• Weighted residual factors for all reflections included in the refinement: 0.1256
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes