Information card for entry 4503733

Structure parameters

• Chemical name: 2-[methyl(phenyl)amino]nicotinic acid
• Formula: C13 H14 N2 O3
• Calculated formula: C13 H14 N2 O3
• SMILES: [nH+]1c(c(ccc1)C(=O)[O-])N(c1ccccc1)C.O
• 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: 7.155 ± 0.001 Å
• b: 7.595 ± 0.001 Å
• c: 21.868 ± 0.004 Å
• α: 90°
• β: 90.73 ± 0.01°
• γ: 90°
• Cell volume: 1188.3 ± 0.3 ų
• Cell temperature: 90 ± 0.2 K
• Ambient diffraction temperature: 90 ± 0.2 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: 0.0582
• Residual factor for significantly intense reflections: 0.0388
• Weighted residual factors for significantly intense reflections: 0.098
• Weighted residual factors for all reflections included in the refinement: 0.109
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No