Information card for entry 2015711

Structure parameters

• Chemical name: 2-amino-5-benzoyl-6-methyl-4-phenyl-4H-pyran-3-carbonitrile acetonitrile solvate
• Formula: C22 H19 N3 O2
• Calculated formula: C22 H19 N3 O2
• SMILES: O1C(=C(C#N)C(C(=C1C)C(=O)c1ccccc1)c1ccccc1)N.N#CC
• Title of publication: 5-Acetyl-2-amino-6-methyl-4-phenyl-4<i>H</i>-pyran-3-carbonitrile and 2-amino-5-benzoyl-6-methyl-4-phenyl-4<i>H</i>-pyran-3-carbonitrile acetonitrile solvate
• Authors of publication: Vladimir N. Nesterov; David J. Wiedenfeld; Svitlana V. Nesterova; Lucas F. Hastings
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 12
• Pages of publication: o705 - o708
• a: 8.273 ± 0.002 Å
• b: 9.313 ± 0.002 Å
• c: 13.881 ± 0.003 Å
• α: 73.376 ± 0.007°
• β: 82.308 ± 0.006°
• γ: 72.856 ± 0.007°
• Cell volume: 977.8 ± 0.4 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 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: 0.0639
• Residual factor for significantly intense reflections: 0.0435
• Weighted residual factors for significantly intense reflections: 0.1176
• Weighted residual factors for all reflections included in the refinement: 0.1326
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes