Information card for entry 2241840

Structure parameters

• Chemical name: 2-Acetyl-4-(3-hydroxy-3,3-dimethyl-1-propynyl)phenol
• Formula: C13 H14 O3
• Calculated formula: C13 H14 O3
• SMILES: Oc1c(cc(cc1)C#CC(O)(C)C)C(=O)C
• Title of publication: Crystal structures of 2-acetyl-4-ethynylphenol and 2-acetyl-4-(3-hydroxy-3,3-dimethyl-1-propynyl)phenol
• Authors of publication: Hübscher, Jörg; Rosin, Robert; Seichter, Wilhelm; Weber, Edwin
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2016
• Journal volume: 72
• Journal issue: 10
• Pages of publication: 1370 - 1373
• a: 22.5787 ± 0.0006 Å
• b: 16.9306 ± 0.0004 Å
• c: 9.2849 ± 0.0002 Å
• α: 90°
• β: 101.815 ± 0.001°
• γ: 90°
• Cell volume: 3474.15 ± 0.14 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 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: 0.0989
• Residual factor for significantly intense reflections: 0.0472
• Weighted residual factors for significantly intense reflections: 0.1019
• Weighted residual factors for all reflections included in the refinement: 0.1171
• Goodness-of-fit parameter for all reflections included in the refinement: 0.894
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes