Information card for entry 4501191

Structure parameters

• Formula: C13 H12 N2 O2
• Calculated formula: C13 H12 N2 O2
• SMILES: O=C([O-])c1c(Nc2ccc(cc2)C)[nH+]ccc1
• 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: 9.0787 ± 0.0011 Å
• b: 14.2261 ± 0.0017 Å
• c: 17.154 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2215.5 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0546
• Residual factor for significantly intense reflections: 0.0521
• Weighted residual factors for significantly intense reflections: 0.1475
• Weighted residual factors for all reflections included in the refinement: 0.1488
• Goodness-of-fit parameter for all reflections included in the refinement: 1.185
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No