Information card for entry 2242328

Structure parameters

• Chemical name: 3-[(2-Acetamidophenyl)imino]butan-2-one
• Formula: C12 H14 N2 O2
• Calculated formula: C12 H14 N2 O2
• SMILES: N(=C(C(=O)C)\C)\c1ccccc1NC(=O)C
• Title of publication: Crystal structure of 3-[(2-acetamidophenyl)imino]butan-2-one
• Authors of publication: Zhai, Feng; Solomon, Joseph B.; Filatov, Alexander S.; Jordan, Richard F.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2018
• Journal volume: 74
• Journal issue: 2
• Pages of publication: 193 - 195
• a: 13.987 ± 0.003 Å
• b: 7.795 ± 0.0014 Å
• c: 10.3135 ± 0.0018 Å
• α: 90°
• β: 105.556 ± 0.004°
• γ: 90°
• Cell volume: 1083.3 ± 0.4 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: 0.0456
• Residual factor for significantly intense reflections: 0.0382
• Weighted residual factors for significantly intense reflections: 0.0975
• Weighted residual factors for all reflections included in the refinement: 0.1026
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes