Information card for entry 2014258

Structure parameters

• Chemical name: 5-Acetyl-2-amino-6-methyl-4-(1-naphthyl)-4H-pyran-3-carbonitrile
• Formula: C19 H16 N2 O2
• Calculated formula: C19 H16 N2 O2
• SMILES: O1C(=C(C#N)C(C(=C1C)C(=O)C)c1cccc2ccccc12)N
• Title of publication: 5-Acetyl-2-amino-6-methyl-4-(1-naphthyl)-4<i>H</i>-pyran-3-carbonitrile, methyl 6-amino-5-cyano-2-methyl-4-(1-naphthyl)-4<i>H</i>-pyran-3-carboxylate and <i>tert</i>-butyl 6-amino-5-cyano-2-methyl-4-(1-naphthyl)-4<i>H</i>-pyran-3-carboxylate
• Authors of publication: Nesterova, Svitlana V.; Wiedenfeld, David J.; Nesterov, Vladimir N.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 8
• Pages of publication: o559 - o563
• a: 7.863 ± 0.0016 Å
• b: 8.596 ± 0.0017 Å
• c: 23.227 ± 0.005 Å
• α: 90°
• β: 96.64 ± 0.03°
• γ: 90°
• Cell volume: 1559.4 ± 0.6 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0776
• Residual factor for significantly intense reflections: 0.0435
• Weighted residual factors for significantly intense reflections: 0.107
• Weighted residual factors for all reflections included in the refinement: 0.1228
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes