Information card for entry 1543125

Structure parameters

• Chemical name: 7-Hydroxy-4-(hydroxymethyl)-2-oxo-2<i>H</i>-chromene
• Formula: C10 H8 O4
• Calculated formula: C10 H8 O4
• SMILES: Oc1ccc2c(oc(=O)cc2CO)c1
• Title of publication: 7-Hydroxy-4-(hydroxymethyl)coumarin
• Authors of publication: Bai, Jun-Hua; Dong, Jin-Long
• Journal of publication: IUCrData
• Year of publication: 2016
• Journal volume: 1
• Journal issue: 4
• Pages of publication: x160598
• a: 13.217 ± 0.01 Å
• b: 9.831 ± 0.007 Å
• c: 13.627 ± 0.009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1771 ± 2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 3
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0435
• Residual factor for significantly intense reflections: 0.0333
• Weighted residual factors for significantly intense reflections: 0.0714
• Weighted residual factors for all reflections included in the refinement: 0.0781
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes