Information card for entry 2016135

Structure parameters

• Chemical name: (E)-Methyl 2-anilinomethylene-3-oxobutanoate
• Formula: C12 H13 N O3
• Calculated formula: C12 H13 N O3
• SMILES: O(C(=O)/C(=C/Nc1ccccc1)C(=O)C)C
• Title of publication: (<i>E</i>)-Methyl 2-anilinomethylene-3-oxobutanoate: X-ray and density functional theory studies
• Authors of publication: Vratislav Langer; Eva Scholtzová; Viktor Milata; Tomáš Solčan
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 9
• Pages of publication: o552 - o554
• a: 5.3812 ± 0.0003 Å
• b: 9.9032 ± 0.0006 Å
• c: 20.1882 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1075.85 ± 0.11 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0459
• Residual factor for significantly intense reflections: 0.0353
• Weighted residual factors for significantly intense reflections: 0.0929
• Weighted residual factors for all reflections included in the refinement: 0.1
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes