Information card for entry 2239782

Structure parameters

• Chemical name: <i>N</i>-(4-methylphenyl)-3-nitropyridin-2-amine
• Formula: C12 H11 N3 O2
• Calculated formula: C12 H11 N3 O2
• SMILES: O=N(=O)c1c(Nc2ccc(cc2)C)nccc1
• Title of publication: Crystal structure of a new monoclinic polymorph of <i>N</i>-(4-methylphenyl)-3-nitropyridin-2-amine
• Authors of publication: Aznan, Aina Mardia Akhmad; Abdullah, Zanariah; Lee, Vannajan Sanghiran; Tiekink, Edward R. T.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 8
• Pages of publication: 58 - 61
• a: 11.4079 ± 0.0006 Å
• b: 13.1968 ± 0.0008 Å
• c: 14.3681 ± 0.0007 Å
• α: 90°
• β: 96.387 ± 0.005°
• γ: 90°
• Cell volume: 2149.7 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0614
• Residual factor for significantly intense reflections: 0.0426
• Weighted residual factors for significantly intense reflections: 0.108
• Weighted residual factors for all reflections included in the refinement: 0.1236
• Goodness-of-fit parameter for all reflections included in the refinement: 1.01
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes