Information card for entry 2018987

Structure parameters

• Chemical name: 6-Methylamino-5-nitro-2,4-diphenyl-4<i>H</i>-pyran-3-carbonitrile
• Formula: C19 H15 N3 O3
• Calculated formula: C19 H15 N3 O3
• SMILES: C1(=C(C(C(=C(NC)O1)N(=O)=O)c1ccccc1)C#N)c1ccccc1
• Title of publication: N—H···O and N—H···N interactions in three pyran derivatives
• Authors of publication: Vishnupriya, R.; Suresh, J.; Sivakumar, S.; Kumar, R. Ranjith
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 6
• Pages of publication: 642 - 646
• a: 18.6202 ± 0.0012 Å
• b: 11.7427 ± 0.0007 Å
• c: 14.9474 ± 0.0009 Å
• α: 90°
• β: 98.999 ± 0.002°
• γ: 90°
• Cell volume: 3228 ± 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: 0.0466
• Residual factor for significantly intense reflections: 0.0371
• Weighted residual factors for significantly intense reflections: 0.0948
• Weighted residual factors for all reflections included in the refinement: 0.1015
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes