Information card for entry 2011511

Structure parameters

• Chemical name: 4-ethynyl-4-hydroxy-2,3,4,5-tetramethylcyclohexa-2,5-diene-1-one
• Formula: C12 H14 O2
• Calculated formula: C12 H14 O2
• SMILES: C#CC1(O)C(=C(C)C(=O)C(=C1C)C)C
• Title of publication: 4-Ethynyl-4-hydroxycyclohexan-1-one and 4-ethynyl-4-hydroxy-2,3,5,6-tetramethylcyclohexa-2,5-dien-1-one
• Authors of publication: Bilton, Clair; Howard, Judith A. K.; Madhavi, N. N. Laxmi; Desiraju, Gautam R.; Allen, Frank H.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2000
• Journal volume: 56
• Journal issue: 11
• Pages of publication: 1356 - 1358
• a: 9.02 ± 0.002 Å
• b: 14.01 ± 0.003 Å
• c: 16.612 ± 0.003 Å
• α: 90°
• β: 93.56 ± 0.03°
• γ: 90°
• Cell volume: 2095.2 ± 0.8 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 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: 0.093
• Residual factor for significantly intense reflections: 0.052
• Weighted residual factors for all reflections included in the refinement: 0.145
• Goodness-of-fit parameter for all reflections included in the refinement: 1.01
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes