Information card for entry 2102135

Structure parameters

• Common name: 2-methyl-1,3-cyclohexanedione
• Formula: C7 H10 O2
• Calculated formula: C7 H10 O2
• SMILES: OC1=C(C)C(=O)CCC1
• Title of publication: Conformational transformation coupled with the order‒disorder phase transition in 2-methyl-1,3-cyclohexanedione crystals
• Authors of publication: Katrusiak, A.
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2000
• Journal volume: 56
• Journal issue: 5
• Pages of publication: 872 - 881
• a: 13.427 ± 0.003 Å
• b: 13.689 ± 0.003 Å
• c: 6.946 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1276.7 ± 0.5 ų
• Cell temperature: 123 ± 0.3 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 56
• Hermann-Mauguin space group symbol: P c c n
• Hall space group symbol: -P 2ab 2ac
• Residual factor for all reflections: 0.0673
• Residual factor for significantly intense reflections: 0.0531
• Weighted residual factors for all reflections: 0.1565
• Weighted residual factors for significantly intense reflections: 0.1439
• Goodness-of-fit parameter for all reflections: 1.104
• Goodness-of-fit parameter for significantly intense reflections: 1.127
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes