Information card for entry 2016164

Structure parameters

• Chemical name: methyl 4-(5-amino-3-phenyl-1<i>H</i>-pyrazol-1-yl)-3-nitrobenzoate
• Formula: C17 H14 N4 O4
• Calculated formula: C17 H14 N4 O4
• SMILES: n1(c2c(N(=O)=O)cc(C(=O)OC)cc2)nc(c2ccccc2)cc1N
• 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: 12.3516 ± 0.0008 Å
• b: 7.5202 ± 0.0004 Å
• c: 17.1564 ± 0.0013 Å
• α: 90°
• β: 100.699 ± 0.005°
• γ: 90°
• Cell volume: 1565.89 ± 0.18 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.103
• Residual factor for significantly intense reflections: 0.0564
• Weighted residual factors for significantly intense reflections: 0.1403
• Weighted residual factors for all reflections included in the refinement: 0.1775
• Goodness-of-fit parameter for all reflections included in the refinement: 1.08
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes