Information card for entry 2202501

Structure parameters

• Common name: Clavatol
• Chemical name: 1-(2,4-Dihydroxy-3,5-dimethyl-phenyl)-ethanone
• Formula: C10 H12 O3
• Calculated formula: C10 H12 O3
• SMILES: O=C(c1c(O)c(c(O)c(c1)C)C)C
• Title of publication: 1-(2,4-Dihydroxy-3,5-dimethylphenyl)-ethanone (Clavatol)
• Authors of publication: Li, Sheng-Ying; Wang, Jian-Feng; Zheng, Zhong-Hui; Xu, Qing-Yan; Huang, Yao-Jian; Zhao, Yu-Fen; Su, Wen-Jin
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 10
• Pages of publication: o1469 - o1470
• a: 8.318 ± 0.001 Å
• b: 15.2 ± 0.003 Å
• c: 7.204 ± 0.001 Å
• α: 90°
• β: 96.896 ± 0.003°
• γ: 90°
• Cell volume: 904.2 ± 0.2 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.0584
• Residual factor for significantly intense reflections: 0.0515
• Weighted residual factors for significantly intense reflections: 0.1481
• Weighted residual factors for all reflections included in the refinement: 0.1554
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes