Information card for entry 2016306

Structure parameters

• Chemical name: isopropyl 6-amino-5-cyano-2-methyl-4-(1-naphthyl)-4<i>H</i>-pyran-3-carboxylate
• Formula: C21 H20 N2 O3
• Calculated formula: C21 H20 N2 O3
• SMILES: O1C(=C(C(C(=C1N)C#N)c1cccc2ccccc12)C(=O)OC(C)C)C
• Title of publication: Three sterically hindered 6-amino-5-cyano-2-methyl-4-(1-naphthyl)-4<i>H</i>-pyran-3-carboxylate derivatives
• 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: 2007
• Journal volume: 63
• Journal issue: 12
• Pages of publication: o685 - o689
• a: 8.248 ± 0.003 Å
• b: 11.184 ± 0.004 Å
• c: 11.394 ± 0.004 Å
• α: 63.646 ± 0.007°
• β: 73.836 ± 0.008°
• γ: 79.069 ± 0.007°
• Cell volume: 901.9 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.07
• Residual factor for significantly intense reflections: 0.0525
• Weighted residual factors for significantly intense reflections: 0.1352
• Weighted residual factors for all reflections included in the refinement: 0.148
• Goodness-of-fit parameter for all reflections included in the refinement: 1.011
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes