Information card for entry 2238248

Structure parameters

• Common name: 4-hydroxycoumarin 4-methylbenzoate ester
• Chemical name: 2-Oxo-2<i>H</i>-chromen-4-yl 4-methylbenzoate
• Formula: C17 H12 O4
• Calculated formula: C17 H12 O4
• SMILES: Cc1ccc(cc1)C(=O)Oc1cc(=O)oc2c1cccc2
• Title of publication: 2-Oxo-2<i>H</i>-chromen-4-yl 4-methylbenzoate
• Authors of publication: Abou, Akoun; Djandé, Abdoulaye; Kakou-Yao, Rita; Saba, Adama; Tenon, Abodou Jules
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 7
• Pages of publication: o1081 - o1082
• a: 9.279 ± 0.0005 Å
• b: 10.7696 ± 0.0005 Å
• c: 14.5758 ± 0.0009 Å
• α: 95.274 ± 0.002°
• β: 97.875 ± 0.002°
• γ: 104.788 ± 0.005°
• Cell volume: 1382.75 ± 0.14 ų
• Cell temperature: 298 K
• Ambient diffraction temperature: 298 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1311
• Residual factor for significantly intense reflections: 0.0705
• Weighted residual factors for significantly intense reflections: 0.1572
• Weighted residual factors for all reflections included in the refinement: 0.1934
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes