Information card for entry 2236644

Structure parameters

• Chemical name: Methyl 2-oxo-2<i>H</i>-chromene-3-carboxylate
• Formula: C11 H8 O4
• Calculated formula: C11 H8 O4
• SMILES: o1c(=O)c(cc2ccccc12)C(=O)OC
• Title of publication: Methyl 2-oxo-2<i>H</i>-chromene-3-carboxylate
• Authors of publication: Saeed, Aamer; Ibrar, Aalia; Arshad, Muhammad; Bolte, Michael
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 10
• Pages of publication: o3024
• a: 3.8874 ± 0.001 Å
• b: 9.782 ± 0.003 Å
• c: 13.078 ± 0.003 Å
• α: 111.569 ± 0.019°
• β: 90.83 ± 0.02°
• γ: 95.01 ± 0.02°
• Cell volume: 460.1 ± 0.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 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: 0.0552
• Residual factor for significantly intense reflections: 0.0431
• Weighted residual factors for significantly intense reflections: 0.1157
• Weighted residual factors for all reflections included in the refinement: 0.1225
• Goodness-of-fit parameter for all reflections included in the refinement: 1.088
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes