Information card for entry 7204028

Structure parameters

• Formula: C14 H14 O6
• Calculated formula: C14 H14 O6
• SMILES: O=C1OC(OC(=O)C1=Cc1c(O)c(OC)ccc1)(C)C
• 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: 5.9637 ± 0.0002 Å
• b: 9.123 ± 0.0006 Å
• c: 12.0646 ± 0.0007 Å
• α: 99.666 ± 0.003°
• β: 96.329 ± 0.003°
• γ: 95.837 ± 0.003°
• Cell volume: 638.28 ± 0.06 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 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: 0.0673
• Residual factor for significantly intense reflections: 0.0437
• Weighted residual factors for significantly intense reflections: 0.0947
• Weighted residual factors for all reflections included in the refinement: 0.1038
• 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