Information card for entry 2006905

Structure parameters

• Chemical name: 3-Acetoxy-6-hydroxy-2,4-dimethoxyacetophenone
• Formula: C12 H14 O6
• Calculated formula: C12 H14 O6
• SMILES: O=C(c1c(OC)c(OC(=O)C)c(OC)cc1O)C
• Title of publication: 3-Acetoxy-6-hydroxy-2,4-dimethoxyacetophenone
• Authors of publication: Mukherjee, Shubhasish; Parmar, Virinder S; Errington, William
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1998
• Journal volume: 54
• Journal issue: 1
• Pages of publication: 123 - 125
• a: 15.9349 ± 0.0006 Å
• b: 8.0535 ± 0.0003 Å
• c: 18.6618 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2394.9 ± 0.17 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 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: 0.0693
• Residual factor for significantly intense reflections: 0.0421
• Weighted residual factors for all reflections included in the refinement: 0.1045
• Goodness-of-fit parameter for all reflections included in the refinement: 0.885
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes