Information card for entry 2241839

Structure parameters

• Chemical name: 2-Acetyl-4-ethynylphenol
• Formula: C10 H8 O2
• Calculated formula: C10 H8 O2
• SMILES: Oc1c(cc(cc1)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: 6.9725 ± 0.0001 Å
• b: 7.3174 ± 0.0001 Å
• c: 8.9189 ± 0.0002 Å
• α: 69.241 ± 0.001°
• β: 79.975 ± 0.001°
• γ: 70.127 ± 0.001°
• Cell volume: 399.422 ± 0.012 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0422
• Residual factor for significantly intense reflections: 0.038
• Weighted residual factors for significantly intense reflections: 0.1105
• Weighted residual factors for all reflections included in the refinement: 0.1154
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes