Information card for entry 2200133

Structure parameters

• Chemical name: 3-Hydroxy-1-(2-hydroxy-3,4-dimethoxyphenyl)-2-methylpropanone
• Formula: C12 H16 O5
• Calculated formula: C12 H16 O5
• SMILES: O=C(C(CO)C)c1c(O)c(OC)c(OC)cc1
• Title of publication: 3-Hydroxy-1-(2-hydroxy-3,4-dimethoxyphenyl)-2-methylpropanone
• Authors of publication: Azim, Abul; Errington, William; Parmar, Virinder S.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2001
• Journal volume: 57
• Journal issue: 3
• Pages of publication: o266 - o268
• a: 20.9568 ± 0.0012 Å
• b: 10.6129 ± 0.0006 Å
• c: 14.7853 ± 0.0009 Å
• α: 90°
• β: 134.586 ± 0.003°
• γ: 90°
• Cell volume: 2342 ± 0.3 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 3
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0492
• Residual factor for significantly intense reflections: 0.0373
• Weighted residual factors for all reflections included in the refinement: 0.1096
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No