Information card for entry 2016165

Structure parameters

• Chemical name: methyl 3-nitro-4-[(5-phenyl-1<i>H</i>-pyrazol-3-yl)amino]benzoate
• Formula: C17 H14 N4 O4
• Calculated formula: C17 H14 N4 O4
• SMILES: n1[nH]c(c2ccccc2)cc1Nc1c(N(=O)=O)cc(C(=O)OC)cc1
• Title of publication: Two isomeric reaction products: hydrogen-bonded sheets in methyl 4-(5-amino-3-phenyl-1<i>H</i>-pyrazol-1-yl)-3-nitrobenzoate and hydrogen-bonded chains of edge-fused rings in methyl 3-nitro-4-[(5-phenyl-1<i>H</i>-pyrazol-3-yl)amino]benzoate
• Authors of publication: Portilla, Jaime; Mata, Ernesto G.; Cobo, Justo; Low, John N.; Glidewell, Christopher
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 9
• Pages of publication: o510 - o513
• a: 31.0506 ± 0.0004 Å
• b: 5.421 ± 0.0011 Å
• c: 20.7251 ± 0.0012 Å
• α: 90°
• β: 121.071 ± 0.006°
• γ: 90°
• Cell volume: 2988 ± 0.7 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0762
• Residual factor for significantly intense reflections: 0.0479
• Weighted residual factors for significantly intense reflections: 0.1111
• Weighted residual factors for all reflections included in the refinement: 0.1336
• Goodness-of-fit parameter for all reflections included in the refinement: 1.107
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes