Information card for entry 4501192

Structure parameters

• Formula: C13 H12 N2 O2
• Calculated formula: C13 H12 N2 O2
• SMILES: [O-]C(=O)c1c([nH+]ccc1)Nc1ccc(cc1)C
• 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: 9.25 ± 0.004 Å
• b: 14.207 ± 0.004 Å
• c: 17.509 ± 0.01 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2300.9 ± 1.8 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.1578
• Residual factor for significantly intense reflections: 0.0646
• Weighted residual factors for significantly intense reflections: 0.135
• Weighted residual factors for all reflections included in the refinement: 0.1537
• Goodness-of-fit parameter for all reflections included in the refinement: 0.929
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No