Information card for entry 2006750

Structure parameters

• Formula: C8 H12 O2
• Calculated formula: C8 H12 O2
• SMILES: O=C1CC(C)(C)CC=C1O
• Title of publication: 2-Hydroxy-5,5-dimethylcyclohex-2-en-1-one
• Authors of publication: Ülkü, Dinçer; Tahir, M. Nawaz; Tanyeli, Cihangir; Demir, Ayhan S.; Dikici, Emre
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1997
• Journal volume: 53
• Journal issue: 12
• Pages of publication: 1998 - 1999
• a: 10.64 ± 0.002 Å
• b: 5.987 ± 0.002 Å
• c: 12.726 ± 0.003 Å
• α: 90°
• β: 104.556 ± 0.003°
• γ: 90°
• Cell volume: 784.6 ± 0.4 ų
• Cell temperature: 294 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for significantly intense reflections: 0.048
• Weighted residual factors for significantly intense reflections: 0.054
• Goodness-of-fit parameter for significantly intense reflections: 0.85
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No