Information card for entry 4501189

Structure parameters

• Formula: C13 H12 N2 O2
• Calculated formula: C13 H12 N2 O2
• SMILES: OC(=O)c1c(Nc2ccc(cc2)C)nccc1
• Title of publication: Neutral and Zwitterionic Polymorphs of 2-(p-Tolylamino)nicotinic Acid
• Authors of publication: Nath, Naba K.; Kumar, S. Sudalai; Nangia, Ashwini
• Journal of publication: Crystal Growth & Design
• Year of publication: 2011
• Journal volume: 11
• Journal issue: 10
• Pages of publication: 4594
• a: 11.038 ± 0.01 Å
• b: 9.067 ± 0.008 Å
• c: 11.392 ± 0.01 Å
• α: 90°
• β: 101.86 ± 0.014°
• γ: 90°
• Cell volume: 1115.8 ± 1.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0648
• Residual factor for significantly intense reflections: 0.0598
• Weighted residual factors for significantly intense reflections: 0.1827
• Weighted residual factors for all reflections included in the refinement: 0.185
• Goodness-of-fit parameter for all reflections included in the refinement: 1.188
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No