Information card for entry 2237570

Structure parameters

• Chemical name: 4-(4-Methoxyphenyl)-6-methylamino-5-nitro-2-phenyl-4<i>H</i>-pyran-3-carbonitrile
• Formula: C20 H17 N3 O4
• Calculated formula: C20 H17 N3 O4
• SMILES: O1C(=C(C(C(=C1NC)N(=O)=O)c1ccc(OC)cc1)C#N)c1ccccc1
• Title of publication: 4-(4-Methoxyphenyl)-6-methylamino-5-nitro-2-phenyl-4<i>H</i>-pyran-3-carbonitrile
• Authors of publication: Vishnupriya, R.; Suresh, J.; Sivakumar, S.; Kumar, R. Ranjith; Lakshman, P. L. Nilantha
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 3
• Pages of publication: o451
• a: 22.9422 ± 0.001 Å
• b: 7.5828 ± 0.0003 Å
• c: 22.7319 ± 0.001 Å
• α: 90°
• β: 112.576 ± 0.002°
• γ: 90°
• Cell volume: 3651.5 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0618
• Residual factor for significantly intense reflections: 0.04
• Weighted residual factors for significantly intense reflections: 0.0999
• Weighted residual factors for all reflections included in the refinement: 0.116
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes