Information card for entry 2212644

Structure parameters

• Chemical name: 7-methoxy-2-oxo-2H-chromene-3-carboxylic acid
• Formula: C11 H8 O5
• Calculated formula: C11 H8 O5
• SMILES: o1c(=O)c(cc2ccc(OC)cc12)C(=O)O
• Title of publication: 7-Methoxy-2-oxo-2<i>H</i>-chromene-3-carboxylic acid
• Authors of publication: Bardajee, Ghasem Rezanejade; Winnik, Mitchell A.; Lough, Alan J.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 3
• Pages of publication: o1269 - o1270
• a: 5.1389 ± 0.0005 Å
• b: 8.8515 ± 0.001 Å
• c: 20.057 ± 0.002 Å
• α: 90°
• β: 93.916 ± 0.006°
• γ: 90°
• Cell volume: 910.2 ± 0.16 ų
• Cell temperature: 150 ± 1 K
• Ambient diffraction temperature: 150 ± 1 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: 0.1238
• Residual factor for significantly intense reflections: 0.0596
• Weighted residual factors for significantly intense reflections: 0.135
• Weighted residual factors for all reflections included in the refinement: 0.1685
• Goodness-of-fit parameter for all reflections included in the refinement: 0.999
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes