Information card for entry 2005792

Structure parameters

• Chemical name: 2,5,5-trimethylcyclohexan-1,3-dione monohydrate
• Formula: C9 H16 O3
• Calculated formula: C9 H16 O3
• SMILES: C1(=C(C(=O)CC(C1)(C)C)C)O.O
• Title of publication: Hydrogen Bonding in 4,4-Dimethylcyclohexane-1,3-dione and 2,5,5-Trimethylcyclohexane-1,3-dione Monohydrate
• Authors of publication: Barnes, J. C.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1996
• Journal volume: 52
• Journal issue: 12
• Pages of publication: 3159 - 3162
• a: 5.863 ± 0.01 Å
• b: 13.558 ± 0.01 Å
• c: 11.225 ± 0.008 Å
• α: 90°
• β: 97.8 ± 0.1°
• γ: 90°
• Cell volume: 884 ± 1.8 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.085
• Residual factor for significantly intense reflections: 0.0652
• Weighted residual factors for all reflections: 0.1823
• Weighted residual factors for significantly intense reflections: 0.1644
• Goodness-of-fit parameter for all reflections: 1.266
• Goodness-of-fit parameter for significantly intense reflections: 1.392
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No