Information card for entry 2237102

Structure parameters

• Common name: 4-hydroxycoumarin 4-methoxybenzoate ester
• Chemical name: 2-Oxo-2<i>H</i>-chromen-4-yl 4-methoxybenzoate
• Formula: C17 H12 O5
• Calculated formula: C17 H12 O5
• SMILES: O(c1c2c(oc(=O)c1)cccc2)C(=O)c1ccc(OC)cc1
• Title of publication: 2-Oxo-2<i>H</i>-chromen-4-yl 4-methoxybenzoate
• Authors of publication: Abou, Akoun; Djandé, Abdoulaye; Danger, Grégoire; Saba, Adama; Kakou-Yao, Rita
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 12
• Pages of publication: o3438 - o3439
• a: 4.371 ± 0.001 Å
• b: 10.535 ± 0.004 Å
• c: 15.193 ± 0.002 Å
• α: 85.218 ± 0.003°
• β: 83.688 ± 0.002°
• γ: 81.893 ± 0.001°
• Cell volume: 686.8 ± 0.3 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: 0.1347
• Residual factor for significantly intense reflections: 0.0658
• Weighted residual factors for significantly intense reflections: 0.1304
• Weighted residual factors for all reflections included in the refinement: 0.1629
• Goodness-of-fit parameter for all reflections included in the refinement: 1.106
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes