Information card for entry 2239635

Structure parameters

• Chemical name: (<i>Z</i>)-3-[(2-Aminobenzyl)amino]-1-phenylbut-2-en-1-one
• Formula: C17 H18 N2 O
• Calculated formula: C17 H18 N2 O
• SMILES: CC(=C/C(=O)c1ccccc1)/NCc1ccccc1N
• Title of publication: (<i>Z</i>)-3-[(2-Aminobenzyl)amino]-1-phenylbut-2-en-1-one
• Authors of publication: Sairaj, Vedavalli; Srinivasan, Thothadri; Kandaswamy, Muthusamy; Velmurugan, Devadasan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 7
• Pages of publication: o742
• a: 11.3197 ± 0.0004 Å
• b: 9.8341 ± 0.0003 Å
• c: 13.4207 ± 0.0004 Å
• α: 90°
• β: 106.387 ± 0.002°
• γ: 90°
• Cell volume: 1433.29 ± 0.08 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.083
• Residual factor for significantly intense reflections: 0.0499
• Weighted residual factors for significantly intense reflections: 0.1349
• Weighted residual factors for all reflections included in the refinement: 0.1559
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes