Information card for entry 2015764

Structure parameters

• Chemical name: methyl 4-[(5-methyl-1H-pyrazol-3-yl)amino]-3-nitrobenzoate
• Formula: C12 H12 N4 O4
• Calculated formula: C12 H12 N4 O4
• SMILES: c1(C(=O)OC)cc(N(=O)=O)c(cc1)Nc1n[nH]c(C)c1
• Title of publication: Hydrogen-bonded chains of rings in methyl 4-[(5-methyl-1<i>H</i>-pyrazol-3-yl)amino]-3-nitrobenzoate and hydrogen-bonded sheets in methyl 1-(5-methyl-1<i>H</i>-pyrazol-3-yl)-1<i>H</i>-benzimidazole-5-carboxylate
• Authors of publication: Portilla, Jaime; Mata, Ernesto G.; Nogueras, Manuel; Cobo, Justo; Low, John N.; Glidewell, Christopher
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 1
• Pages of publication: o38 - o41
• a: 5.9233 ± 0.0003 Å
• b: 8.8858 ± 0.0006 Å
• c: 11.7819 ± 0.0006 Å
• α: 85.69 ± 0.004°
• β: 83.5 ± 0.004°
• γ: 84.015 ± 0.003°
• Cell volume: 611.51 ± 0.06 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.0677
• Residual factor for significantly intense reflections: 0.0463
• Weighted residual factors for significantly intense reflections: 0.1164
• Weighted residual factors for all reflections included in the refinement: 0.1275
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes