Information card for entry 2011943

Structure parameters

• Chemical name: 5-acetyl-2-amino-6-methyl-4-(3-nitrophenyl)-4H-pyran-3-carbonitrile
• Formula: C15 H13 N3 O4
• Calculated formula: C15 H13 N3 O4
• SMILES: O1C(=C(C(C(=C1C)C(=O)C)c1cc(N(=O)=O)ccc1)C#N)N
• Title of publication: 5-Acetyl-2-amino-6-methyl-4-(3-nitrophenyl)-4<i>H</i>-pyran-3-carbonitrile and 2-amino-5-ethoxycarbonyl-6-methyl-4-(3-nitrophenyl)-4<i>H</i>-pyrano-3-carbonitrile
• Authors of publication: Vladimir N. Nesterov; Elena A. Viltchinskaia
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2001
• Journal volume: 57
• Journal issue: 5
• Pages of publication: 616 - 618
• a: 8.147 ± 0.0016 Å
• b: 8.412 ± 0.0017 Å
• c: 11.149 ± 0.002 Å
• α: 98.46 ± 0.03°
• β: 108.69 ± 0.03°
• γ: 96.93 ± 0.03°
• Cell volume: 704.3 ± 0.3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1083
• Residual factor for significantly intense reflections: 0.0552
• Weighted residual factors for all reflections included in the refinement: 0.1687
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes