Information card for entry 2227691

Structure parameters

• Chemical name: 4-(4-Methylanilino)pent-3-en-2-one
• Formula: C12 H15 N O
• Calculated formula: C12 H15 N O
• SMILES: CC(Nc1ccc(cc1)C)=CC(=O)C
• Title of publication: 4-[(4-Methylphenyl)amino]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: 2010
• Journal volume: 66
• Journal issue: 11
• Pages of publication: o3011 - o3012
• a: 10.0736 ± 0.0002 Å
• b: 10.88 ± 0.0002 Å
• c: 10.0723 ± 0.0002 Å
• α: 90°
• β: 110.291 ± 0.001°
• γ: 90°
• Cell volume: 1035.43 ± 0.04 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 significantly intense reflections: 0.035
• Weighted residual factors for all reflections included in the refinement: 0.0986
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes