Information card for entry 2219310

Structure parameters

• Chemical name: 5,5-Bis(hydroxymethyl)-3-methylcyclohex-2-enone
• Formula: C9 H14 O3
• Calculated formula: C9 H14 O3
• SMILES: O=C1C=C(CC(C1)(CO)CO)C
• Title of publication: 5,5-Bis(hydroxymethyl)-3-methylcyclohex-2-enone
• Authors of publication: Cui, Dongmei; Wang, Qian; Zhang, Chen; Gu, Jianming
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 9
• Pages of publication: o1745
• a: 5.9791 ± 0.0003 Å
• b: 6.2251 ± 0.0001 Å
• c: 13.7493 ± 0.0008 Å
• α: 90.8104 ± 0.0017°
• β: 91.3285 ± 0.0012°
• γ: 117.073 ± 0.0015°
• Cell volume: 455.38 ± 0.04 ų
• Cell temperature: 296 ± 1 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for significantly intense reflections: 0.054
• Weighted residual factors for all reflections included in the refinement: 0.1949
• Goodness-of-fit parameter for all reflections included in the refinement: 1.007
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No