Information card for entry 2103117

Structure parameters

• Chemical name: 4,4'-dimethyl-2-hydroxy-6-oxo-cyclohexene-1-carboxylic acid
• Formula: C9 H12 O4
• Calculated formula: C9.0066 H12 O4
• SMILES: O=C(C1=C(O)CC(CC1=O)(C)C)O
• Title of publication: Two phases of C~9~H~12~O~4~: why is the structure at 295K so complicated?
• Authors of publication: Duncan, Laura L.; Patrick, Brian O.; Brock, Carolyn Pratt
• Journal of publication: Acta Crystallographica, Section B: Structural Science
• Year of publication: 2002
• Journal volume: 58
• Journal issue: 3
• Pages of publication: 502 - 511
• a: 10.474 ± 0.005 Å
• b: 66.24 ± 0.03 Å
• c: 6.662 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4622 ± 4 ų
• Cell temperature: 295 ± 1 K
• Ambient diffraction temperature: 295 ± 1 K
• Number of distinct elements: 3
• Space group number: 36
• Hermann-Mauguin space group symbol: C m c 21
• Hall space group symbol: C 2c -2
• Residual factor for all reflections: 0.145
• Residual factor for significantly intense reflections: 0.07
• Weighted residual factors for significantly intense reflections: 0.156
• Weighted residual factors for all reflections included in the refinement: 0.191
• Goodness-of-fit parameter for all reflections included in the refinement: 1.5
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No