Information card for entry 2210574

Structure parameters

• Chemical name: 1-(2-hydroxy-3,5-dimethylphenyl)ethanone
• Formula: C10 H12 O2
• Calculated formula: C10 H12 O2
• SMILES: Oc1c(cc(cc1C)C)C(=O)C
• Title of publication: 1-(2-Hydroxy-3,5-dimethylphenyl)ethanone
• Authors of publication: Jian-Guo Chang; Guo-Fang He; Ji-Kun Li; Yan-Fei Li
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 10
• Pages of publication: o4329 - o4330
• a: 14.46 ± 0.02 Å
• b: 8.076 ± 0.015 Å
• c: 16.03 ± 0.03 Å
• α: 90°
• β: 109.05 ± 0.02°
• γ: 90°
• Cell volume: 1769 ± 5 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 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: 0.0991
• Residual factor for significantly intense reflections: 0.0651
• Weighted residual factors for significantly intense reflections: 0.1738
• Weighted residual factors for all reflections included in the refinement: 0.2096
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No