Information card for entry 2018989

Structure parameters

• Chemical name: 4-(4-Chlorophenyl)-6-methylamino-5-nitro-2-phenyl-4<i>H</i>-pyran-3-carbonitrile
• Formula: C19 H14 Cl N3 O3
• Calculated formula: C19 H14 Cl N3 O3
• SMILES: C1(=C(C(C(=C(NC)O1)N(=O)=O)c1ccc(cc1)Cl)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: 9.4556 ± 0.0002 Å
• b: 9.9562 ± 0.0002 Å
• c: 11.1806 ± 0.0003 Å
• α: 95.81 ± 0.001°
• β: 111.785 ± 0.001°
• γ: 109.362 ± 0.001°
• Cell volume: 891.39 ± 0.04 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0563
• Residual factor for significantly intense reflections: 0.045
• Weighted residual factors for significantly intense reflections: 0.1208
• Weighted residual factors for all reflections included in the refinement: 0.1299
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes