Information card for entry 2204128

Structure parameters

• Chemical name: 5-Amino-3-anilino-N-(chlorophenyl)-1H-pyrazole-4-carboxamide ethanol solvate
• Formula: C18 H20 Cl N5 O2
• Calculated formula: C18 H20 Cl N5 O2
• SMILES: Clc1ccc(NC(=O)c2c(n[nH]c2N)Nc2ccccc2)cc1.CCO
• Title of publication: 5-Amino-3-anilino-<i>N</i>-(chlorophenyl)-1<i>H</i>-pyrazole-4-carboxamide ethanol solvate
• Authors of publication: Elgemeie, Galal H.; Jones, Peter G.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 9
• Pages of publication: o1616 - o1618
• a: 10.6757 ± 0.001 Å
• b: 7.7798 ± 0.0009 Å
• c: 21.919 ± 0.002 Å
• α: 90°
• β: 99.14 ± 0.01°
• γ: 90°
• Cell volume: 1797.4 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• 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: 0.0521
• Residual factor for significantly intense reflections: 0.0346
• Weighted residual factors for significantly intense reflections: 0.0778
• Weighted residual factors for all reflections included in the refinement: 0.0829
• Goodness-of-fit parameter for all reflections included in the refinement: 0.934
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes