Information card for entry 2011510

Structure parameters

• Chemical name: 4-ethynyl-4-hydroxycyclohexan-1-one
• Formula: C8 H10 O2
• Calculated formula: C8 H10 O2
• SMILES: O=C1CCC(O)(CC1)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: 6.55 ± 0.001 Å
• b: 16.931 ± 0.003 Å
• c: 6.493 ± 0.001 Å
• α: 90°
• β: 95.42 ± 0.03°
• γ: 90°
• Cell volume: 716.8 ± 0.2 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: 0.102
• Residual factor for significantly intense reflections: 0.055
• Weighted residual factors for all reflections included in the refinement: 0.122
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes