Information card for entry 4503732

Structure parameters

• Chemical name: 2-[methyl(phenyl)amino]nicotinic acid
• Formula: C13 H12 N2 O2
• Calculated formula: C13 H12 N2 O2
• SMILES: n1c(c(ccc1)C(=O)O)N(c1ccccc1)C
• Title of publication: Polymorphism of an Organic System Effected by the Directionality of Hydrogen-Bonding Chains
• Authors of publication: Long, Sihui; Parkin, Sean; Siegler, Maxime; Brock, Carolyn P.; Cammers, Arthur; Li, Tonglei
• Journal of publication: Crystal Growth & Design
• Year of publication: 2008
• Journal volume: 8
• Journal issue: 9
• Pages of publication: 3137
• a: 8.6871 ± 0.0007 Å
• b: 44.926 ± 0.004 Å
• c: 14.2383 ± 0.0012 Å
• α: 90°
• β: 90.113 ± 0.004°
• γ: 90°
• Cell volume: 5556.9 ± 0.8 ų
• Cell temperature: 90 ± 0.2 K
• Ambient diffraction temperature: 90 ± 0.2 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: 0.0519
• Residual factor for significantly intense reflections: 0.0488
• Weighted residual factors for significantly intense reflections: 0.1594
• Weighted residual factors for all reflections included in the refinement: 0.162
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No