Information card for entry 2224794

Structure parameters

• Chemical name: 3-Dimethylamino-1-(4-methylphenyl)prop-2-en-1-one
• Formula: C12 H15 N O
• Calculated formula: C12 H15 N O
• SMILES: O=C(c1ccc(C)cc1)/C=C/N(C)C
• Title of publication: 3-Dimethylamino-1-(4-methylphenyl)prop-2-en-1-one
• Authors of publication: Deng, Juean; Shen, Dongsheng; Zhou, Zongzhou
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 1
• Pages of publication: o2
• a: 8.7918 ± 0.0017 Å
• b: 5.9506 ± 0.0012 Å
• c: 20.789 ± 0.004 Å
• α: 90°
• β: 99.3 ± 0.003°
• γ: 90°
• Cell volume: 1073.3 ± 0.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• 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: 0.0632
• Residual factor for significantly intense reflections: 0.0463
• Weighted residual factors for significantly intense reflections: 0.1323
• Weighted residual factors for all reflections included in the refinement: 0.15
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes