Information card for entry 7201786

Structure parameters

• Formula: C10 H6 O4
• Calculated formula: C10 H6 O4
• SMILES: o1c2ccccc2cc(c1=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: 11.241 ± 0.0007 Å
• b: 5.4821 ± 0.0004 Å
• c: 13.7463 ± 0.0012 Å
• α: 90°
• β: 107.108 ± 0.003°
• γ: 90°
• Cell volume: 809.62 ± 0.11 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: 0.0967
• Residual factor for significantly intense reflections: 0.0494
• Weighted residual factors for significantly intense reflections: 0.1058
• Weighted residual factors for all reflections included in the refinement: 0.123
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No