Information card for entry 2230837

Structure parameters

• Chemical name: 1-(5-Acetyl-2-hydroxyphenyl)ethanone
• Formula: C10 H10 O3
• Calculated formula: C10 H10 O3
• SMILES: CC(=O)c1ccc(c(c1)C(=O)C)O
• Title of publication: 1-(5-Acetyl-2-hydroxyphenyl)ethanone
• Authors of publication: Hübscher, Jörg; Izotova, Lidiya; Talipov, Samat; Eissmann, Frank; Weber, Edwin
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 7
• Pages of publication: o1622
• a: 7.1134 ± 0.0002 Å
• b: 10.926 ± 0.0003 Å
• c: 11.5291 ± 0.0003 Å
• α: 90°
• β: 98.485 ± 0.002°
• γ: 90°
• Cell volume: 886.25 ± 0.04 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: 0.0482
• Residual factor for significantly intense reflections: 0.0413
• Weighted residual factors for significantly intense reflections: 0.1181
• Weighted residual factors for all reflections included in the refinement: 0.1231
• Goodness-of-fit parameter for all reflections included in the refinement: 1.113
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes