Information card for entry 2227842

Structure parameters

• Chemical name: (<i>Z</i>)-1-Phenyl-3-(3-pyridylmethylamino)but-2-en-1-one
• Formula: C16 H16 N2 O
• Calculated formula: C16 H16 N2 O
• SMILES: O=C(c1ccccc1)/C=C(\NCc1cccnc1)C
• Title of publication: (<i>Z</i>)-1-Phenyl-3-(3-pyridylmethylamino)but-2-en-1-one
• Authors of publication: Shi, Yao-Cheng; Zhu, Bei-Bei; Zhang, Su-Hua
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 11
• Pages of publication: o2854
• a: 10.256 ± 0.002 Å
• b: 10.5851 ± 0.0013 Å
• c: 12.7122 ± 0.0014 Å
• α: 90°
• β: 99.111 ± 0.017°
• γ: 90°
• Cell volume: 1362.6 ± 0.4 ų
• Cell temperature: 295 K
• Ambient diffraction temperature: 295 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: 0.0793
• Residual factor for significantly intense reflections: 0.0503
• Weighted residual factors for significantly intense reflections: 0.1217
• Weighted residual factors for all reflections included in the refinement: 0.1399
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes