Information card for entry 2205840

Structure parameters

• Chemical name: 1-(2-hydroxy-4-isopropoxyphenyl)-2-phenylethanone
• Formula: C17 H18 O3
• Calculated formula: C17 H18 O3
• SMILES: Oc1c(ccc(OC(C)C)c1)C(=O)Cc1ccccc1
• Title of publication: 1-(2-Hydroxy-4-isopropoxyphenyl)-2-phenylethanone
• Authors of publication: Zhang, Shu-Ping; Wang, Xiao-Bing; Zhang, Zun-Ting
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 5
• Pages of publication: o1257 - o1258
• a: 14.949 ± 0.004 Å
• b: 13.366 ± 0.002 Å
• c: 7.324 ± 0.008 Å
• α: 90°
• β: 101.214 ± 0.008°
• γ: 90°
• Cell volume: 1435.5 ± 1.6 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: 0.099
• Residual factor for significantly intense reflections: 0.046
• Weighted residual factors for significantly intense reflections: 0.081
• Weighted residual factors for all reflections included in the refinement: 0.096
• Goodness-of-fit parameter for all reflections included in the refinement: 1.005
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes