Information card for entry 1543890

Structure parameters

• Chemical name: 2-Amino-4-methylpyridinium 2-(4-nitrophenyl)acetate
• Formula: C14 H15 N3 O4
• Calculated formula: C14 H15 N3 O4
• SMILES: c1(ccc(cc1)CC(=O)[O-])N(=O)=O.c1(cc(cc[nH+]1)C)N
• Title of publication: 2-Amino-4-methylpyridinium 2-(4-nitrophenyl)acetate
• Authors of publication: Sivakumar, P.; Sudhahar, S.; Israel, S.; Chakkaravarthi, G.
• Journal of publication: IUCrData
• Year of publication: 2016
• Journal volume: 1
• Journal issue: 8
• Pages of publication: x161203
• a: 7.9359 ± 0.0003 Å
• b: 9.6283 ± 0.0004 Å
• c: 9.6807 ± 0.0005 Å
• α: 88.01 ± 0.003°
• β: 74.936 ± 0.002°
• γ: 81.561 ± 0.002°
• Cell volume: 706.54 ± 0.05 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0924
• Residual factor for significantly intense reflections: 0.0524
• Weighted residual factors for significantly intense reflections: 0.1209
• Weighted residual factors for all reflections included in the refinement: 0.144
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes