Information card for entry 2210288

Structure parameters

• Chemical name: 2-(2-Isopropylanilino)pyridine-3-carboxylic acid
• Formula: C15 H16 N2 O2
• Calculated formula: C15 H16 N2 O2
• SMILES: c1(c(cccn1)C(=O)O)Nc1c(cccc1)C(C)C
• Title of publication: 2-(2-Isopropylanilino)pyridine-3-carboxylic acid
• Authors of publication: Long, Sihui; Siegler, Maxime; Li, Tonglei
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 9
• Pages of publication: o4211 - o4213
• a: 22.242 ± 0.003 Å
• b: 8.921 ± 0.001 Å
• c: 14.367 ± 0.002 Å
• α: 90°
• β: 104.07 ± 0.01°
• γ: 90°
• Cell volume: 2765.2 ± 0.6 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1003
• Residual factor for significantly intense reflections: 0.0513
• Weighted residual factors for significantly intense reflections: 0.1186
• Weighted residual factors for all reflections included in the refinement: 0.1415
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes