Information card for entry 2203589

Structure parameters

• Chemical name: 1-(3,4-dimethoxyphenyl)propane-1,2-dione
• Formula: C11 H12 O4
• Calculated formula: C11 H12 O4
• SMILES: C(=O)(C(=O)C)c1ccc(c(c1)OC)OC
• Title of publication: An axially chiral 1,2-diketone: 1-(3,4-dimethoxyphenyl)propane-1,2-dione
• Authors of publication: Hartung, Jens; Špehar, Kristina; Svoboda, Ingrid; Fuess, Hartmut
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 5
• Pages of publication: o750 - o751
• a: 7.927 ± 0.002 Å
• b: 8.185 ± 0.002 Å
• c: 10.018 ± 0.002 Å
• α: 65 ± 0.02°
• β: 72.01 ± 0.02°
• γ: 62.82 ± 0.02°
• Cell volume: 518.6 ± 0.2 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0985
• Residual factor for significantly intense reflections: 0.0443
• Weighted residual factors for significantly intense reflections: 0.1076
• Weighted residual factors for all reflections included in the refinement: 0.1339
• Goodness-of-fit parameter for all reflections included in the refinement: 0.843
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes