Information card for entry 7204029

Structure parameters

• Chemical name: 8-methoxy,3-carboxy-coumarin
• Formula: C11 H8 O5
• Calculated formula: C11 H7 O5
• SMILES: o1c2c(cc(C(=O)[O-])c1=O)cccc2OC
• Title of publication: Solvent-free synthesis of 3-carboxycoumarins
• Authors of publication: Scott, Janet L.; Raston, Colin L.
• Journal of publication: Green Chemistry
• Year of publication: 2000
• Journal volume: 2
• Journal issue: 5
• Pages of publication: 245
• a: 5.11 ± 0.0002 Å
• b: 19.5292 ± 0.0004 Å
• c: 9.4299 ± 0.0003 Å
• α: 90°
• β: 99.909 ± 0.002°
• γ: 90°
• Cell volume: 927.01 ± 0.05 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.069
• Residual factor for significantly intense reflections: 0.0437
• Weighted residual factors for significantly intense reflections: 0.104
• Weighted residual factors for all reflections included in the refinement: 0.1157
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No