Information card for entry 1544545

Structure parameters

• Chemical name: 1-(3,4-Dimethoxyphenyl)ethanone
• Formula: C10 H12 O3
• Calculated formula: C10 H12 O3
• SMILES: O=C(C)c1cc(OC)c(OC)cc1
• Title of publication: 1-(3,4-Dimethoxyphenyl)ethanone
• Authors of publication: Mills-Robles, Heather A.; Desikan, Vasumathi; Golen, James A.; Manke, David R.
• Journal of publication: IUCrData
• Year of publication: 2016
• Journal volume: 1
• Journal issue: 11
• Pages of publication: x161794
• a: 7.9543 ± 0.0007 Å
• b: 13.3271 ± 0.0011 Å
• c: 8.8107 ± 0.0007 Å
• α: 90°
• β: 92.761 ± 0.003°
• γ: 90°
• Cell volume: 932.92 ± 0.13 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 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: 0.0514
• Residual factor for significantly intense reflections: 0.0355
• Weighted residual factors for significantly intense reflections: 0.0863
• Weighted residual factors for all reflections included in the refinement: 0.0955
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes