Information card for entry 2014260

Structure parameters

• Chemical name: tert-butyl 6-amino-5-cyano-2-methyl-4-(1-naphthyl)-4H-pyran-3-carboxylate
• Formula: C22 H22 N2 O3
• Calculated formula: C22 H22 N2 O3
• SMILES: O1C(=C(C#N)C(C(=C1C)C(=O)OC(C)(C)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: 8.494 ± 0.0017 Å
• b: 10.938 ± 0.002 Å
• c: 11.844 ± 0.002 Å
• α: 104.69 ± 0.03°
• β: 109.84 ± 0.03°
• γ: 102.3 ± 0.03°
• Cell volume: 945.6 ± 0.5 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: 0.1246
• Residual factor for significantly intense reflections: 0.0585
• Weighted residual factors for significantly intense reflections: 0.1533
• Weighted residual factors for all reflections included in the refinement: 0.1867
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes