Information card for entry 2218722

Structure parameters

• Chemical name: 3-Hydroxymethyl-6,8-dimethoxy-2<i>H</i>-chromen-2-one
• Formula: C12 H12 O5
• Calculated formula: C12 H12 O5
• SMILES: o1c(=O)c(cc2cc(OC)cc(OC)c12)CO
• Title of publication: 3-Hydroxymethyl-6,8-dimethoxy-2<i>H</i>-chromen-2-one
• Authors of publication: Wei, Mei-yan; Liu, Zhen; Shao, Chang-lun; Jia, Zhen-bin; Wang, Chang-yun
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 7
• Pages of publication: o1189
• a: 14.6979 ± 0.0016 Å
• b: 12.2246 ± 0.0014 Å
• c: 23.896 ± 0.003 Å
• α: 90°
• β: 95.035 ± 0.002°
• γ: 90°
• Cell volume: 4277 ± 0.9 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0964
• Residual factor for significantly intense reflections: 0.054
• Weighted residual factors for significantly intense reflections: 0.1373
• Weighted residual factors for all reflections included in the refinement: 0.1698
• Goodness-of-fit parameter for all reflections included in the refinement: 1.001
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes