Information card for entry 2005695

Structure parameters

• Chemical name: Methyl 2-benzoyloxy-3-oxo-3-phenylpropanoate
• Formula: C17 H14 O5
• Calculated formula: C17 H14 O5
• SMILES: O(C)C(=O)C(OC(=O)c1ccccc1)C(=O)c1ccccc1
• Title of publication: Methyl 2-Benzoyloxy-3-oxo-3-phenylpropanoate
• Authors of publication: Shaw, J. P.; Tan, E. W.; Blackman, A. G.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1996
• Journal volume: 52
• Journal issue: 11
• Pages of publication: 2883 - 2885
• a: 6.07 ± 0.002 Å
• b: 12.824 ± 0.003 Å
• c: 18.457 ± 0.005 Å
• α: 90°
• β: 93.14 ± 0.03°
• γ: 90°
• Cell volume: 1434.6 ± 0.7 ų
• Cell temperature: 151 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0574
• Residual factor for significantly intense reflections: 0.0332
• Weighted residual factors for all reflections: 0.0665
• Weighted residual factors for significantly intense reflections: 0.0627
• Goodness-of-fit parameter for all reflections: 0.831
• Goodness-of-fit parameter for significantly intense reflections: 0.993
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No