Information card for entry 2236625

Structure parameters

• Chemical name: 4-(2,3-Dimethylanilino)pent-3-en-2-one
• Formula: C13 H17 N O
• Calculated formula: C13 H17 N O
• SMILES: CC(Nc1c(c(ccc1)C)C)=CC(=O)C
• Title of publication: 4-(2,3-Dimethylanilino)pent-3-en-2-one
• Authors of publication: Venter, Gertruida J. S.; Steyl, Gideon; Roodt, Andreas
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 10
• Pages of publication: o2930 - o2931
• a: 7.526 ± 0.003 Å
• b: 12.45 ± 0.005 Å
• c: 12.04 ± 0.004 Å
• α: 90°
• β: 90.243 ± 0.004°
• γ: 90°
• Cell volume: 1128.1 ± 0.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0413
• Residual factor for significantly intense reflections: 0.0376
• Weighted residual factors for all reflections included in the refinement: 0.1032
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes