Information card for entry 1549666

Structure parameters

• Chemical name: 2-Oxo-2<i>H</i>-chromen-7-yl 4-methylbenzoate
• Formula: C17 H12 O4
• Calculated formula: C17 H12 O4
• SMILES: o1c(=O)ccc2c1cc(OC(=O)c1ccc(cc1)C)cc2
• Title of publication: 2-Oxo-2<i>H</i>-chromen-7-yl 4-methylbenzoate
• Authors of publication: Djandé, Abdoulaye; Abou, Akoun; Kini, Félix; Kambo, Konan René; Giorgi, Michel
• Journal of publication: IUCrData
• Year of publication: 2018
• Journal volume: 3
• Journal issue: 7
• Pages of publication: x180927
• a: 5.7029 ± 0.0002 Å
• b: 4.0346 ± 0.0001 Å
• c: 28.9081 ± 0.001 Å
• α: 90°
• β: 90.751 ± 0.003°
• γ: 90°
• Cell volume: 665.09 ± 0.04 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 3
• Space group number: 7
• Hermann-Mauguin space group symbol: P 1 c 1
• Hall space group symbol: P -2yc
• Residual factor for all reflections: 0.0312
• Residual factor for significantly intense reflections: 0.0297
• Weighted residual factors for significantly intense reflections: 0.0783
• Weighted residual factors for all reflections included in the refinement: 0.0794
• Goodness-of-fit parameter for all reflections included in the refinement: 1.122
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes