Information card for entry 1545387

Structure parameters

• Chemical name: <i>N</i>-{2-[2-(5-Methyl-1<i>H</i>-pyrazol-3-yl)acetamido]phenyl}benzamide monohydrate
• Formula: C19 H20 N4 O3
• Calculated formula: C19 H20 N4 O3
• SMILES: O=C(Nc1ccccc1NC(=O)Cc1n[nH]c(c1)C)c1ccccc1.O
• Title of publication: <i>N</i>-{2-[2-(5-Methyl-1<i>H</i>-pyrazol-3-yl)acetamido]phenyl}benzamide monohydrate
• Authors of publication: Chkirate, Karim; Mague, Joel T.; Sebbar, Nada Kheira; Ouzidan, Younes; Essassi, El Mokhtar
• Journal of publication: IUCrData
• Year of publication: 2017
• Journal volume: 2
• Journal issue: 2
• Pages of publication: x170251
• a: 8.422 ± 0.0003 Å
• b: 10.041 ± 0.0004 Å
• c: 10.8799 ± 0.0004 Å
• α: 101.889 ± 0.002°
• β: 94.104 ± 0.002°
• γ: 90.402 ± 0.001°
• Cell volume: 897.79 ± 0.06 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0444
• Residual factor for significantly intense reflections: 0.0382
• Weighted residual factors for significantly intense reflections: 0.1062
• Weighted residual factors for all reflections included in the refinement: 0.1142
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes