Information card for entry 2006573

Structure parameters

• Chemical name: 1-(2-Acetoxy-4-methyoxyphenyl)-2-phenylethanone
• Formula: C17 H16 O4
• Calculated formula: C17 H16 O4
• SMILES: O=C(Oc1c(ccc(OC)c1)C(=O)Cc1ccccc1)C
• Title of publication: 1-(2-Acetoxy-4-methoxyphenyl)-2-phenylethanone
• Authors of publication: Pati, Hari N.; Parmar, Virinder S.; Errington, William
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1997
• Journal volume: 53
• Journal issue: 10
• Pages of publication: 1440 - 1442
• a: 8.5946 ± 0.0006 Å
• b: 18.775 ± 0.002 Å
• c: 9.0289 ± 0.0006 Å
• α: 90°
• β: 91.58 ± 0.04°
• γ: 90°
• Cell volume: 1456.4 ± 0.2 ų
• Cell temperature: 220 ± 2 K
• Ambient diffraction temperature: 220 ± 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: 0.0524
• Residual factor for significantly intense reflections: 0.0393
• Weighted residual factors for all reflections: 0.1006
• Weighted residual factors for significantly intense reflections: 0.0915
• Goodness-of-fit parameter for all reflections: 1.121
• Goodness-of-fit parameter for significantly intense reflections: 1.142
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No