Information card for entry 2232013

Structure parameters

• Chemical name: 1-(3,4-Dimethoxyphenyl)propan-1-one
• Formula: C11 H14 O3
• Calculated formula: C11 H14 O3
• SMILES: O=C(CC)c1cc(OC)c(OC)cc1
• Title of publication: 1-(3,4-Dimethoxyphenyl)propan-1-one
• Authors of publication: Yang, Biao; Han, Changri; Song, Xiaoping; Chen, Guangying; Song, Xinming
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 10
• Pages of publication: o2568
• a: 8.9308 ± 0.0009 Å
• b: 13.8582 ± 0.0014 Å
• c: 8.5692 ± 0.0008 Å
• α: 90°
• β: 102.427 ± 0.001°
• γ: 90°
• Cell volume: 1035.72 ± 0.18 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.0655
• Residual factor for significantly intense reflections: 0.0412
• Weighted residual factors for significantly intense reflections: 0.1001
• Weighted residual factors for all reflections included in the refinement: 0.1222
• 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