Information card for entry 7201787

Structure parameters

• Formula: C20 H12 O8
• Calculated formula: C20 H12 O8
• SMILES: c12ccccc2C2C(C(=O)O1)(C1c3c(cccc3)OC(=O)C21C(=O)O)C(=O)O
• Title of publication: Investigation of the factors favouring solid state [2 + 2] cycloaddition reactions; the [2 + 2] cycloaddition reaction of coumarin-3-carboxylic acid
• Authors of publication: Mahon, Mary F.; Raithby, Paul R.; Sparkes, Hazel A.
• Journal of publication: CrystEngComm
• Year of publication: 2008
• Journal volume: 10
• Journal issue: 5
• Pages of publication: 573
• a: 11.348 ± 0.003 Å
• b: 5.881 ± 0.003 Å
• c: 12.376 ± 0.005 Å
• α: 90°
• β: 113.236 ± 0.013°
• γ: 90°
• Cell volume: 759 ± 0.5 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 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: 0.1911
• Residual factor for significantly intense reflections: 0.0847
• Weighted residual factors for significantly intense reflections: 0.1815
• Weighted residual factors for all reflections included in the refinement: 0.2273
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No