Information card for entry 2242815

Structure parameters

• Chemical name: <i>N</i>-{2-[(<i>E</i>)-(4-Methylbenzylidene)amino]phenyl}-2-(5-methyl-1-<i>H</i>-pyrazol-3-yl)acetamide hemihydrate
• Formula: C20 H21 N4 O1.5
• Calculated formula: C20 H21 N4 O1.5
• SMILES: O=C(Nc1ccccc1/N=C/c1ccc(cc1)C)Cc1n[nH]c(C)c1.O
• Title of publication: Crystal structure and Hirshfeld surface analysis of <i>N</i>-{2-[(<i>E</i>)-(4-methylbenzylidene)amino]phenyl}-2-(5-methyl-1-<i>H</i>-pyrazol-3-yl)acetamide hemihydrate
• Authors of publication: Chkirate, Karim; Kansiz, Sevgi; Karrouchi, Khalid; Mague, Joel T.; Dege, Necmi; Essassi, El Mokhtar
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2019
• Journal volume: 75
• Journal issue: 2
• Pages of publication: 154 - 158
• a: 11.546 ± 0.003 Å
• b: 12.564 ± 0.003 Å
• c: 13.172 ± 0.003 Å
• α: 101.991 ± 0.003°
• β: 97.535 ± 0.003°
• γ: 99.847 ± 0.003°
• Cell volume: 1813.8 ± 0.8 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0749
• Residual factor for significantly intense reflections: 0.0463
• Weighted residual factors for significantly intense reflections: 0.1105
• Weighted residual factors for all reflections included in the refinement: 0.1218
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes