Information card for entry 1549819

Structure parameters

• Chemical name: 5-Methyl-1-(4-methylphenyl)-<i>N</i>'-[1-(1<i>H</i>-pyrrol-2-yl)ethylidene]-1<i>H</i>-1,2,3-triazole-4-carbohydrazide monohydrate
• Formula: C17 H20 N6 O2
• Calculated formula: C17 H20 N6 O2
• SMILES: c1ccc(/C(=N/NC(=O)c2c(C)n(c3ccc(cc3)C)nn2)C)[nH]1.O
• Title of publication: 5-Methyl-1-(4-methylphenyl)-<i>N</i>'-[1-(1<i>H</i>-pyrrol-2-yl)ethylidene]-1<i>H</i>-1,2,3-triazole-4-carbohydrazide monohydrate
• Authors of publication: El-Hiti, Gamal A.; Abdel-Wahab, Bakr F.; Alotaibi, Mohammad Hayal; Yousif, Emad; Hegazy, Amany S.; Kariuki, Benson M.
• Journal of publication: IUCrData
• Year of publication: 2018
• Journal volume: 3
• Journal issue: 8
• Pages of publication: x181162
• a: 7.3968 ± 0.0008 Å
• b: 10.6475 ± 0.0009 Å
• c: 12.7769 ± 0.0013 Å
• α: 106.577 ± 0.009°
• β: 100.809 ± 0.009°
• γ: 108.208 ± 0.009°
• Cell volume: 872.83 ± 0.18 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0852
• Residual factor for significantly intense reflections: 0.0572
• Weighted residual factors for significantly intense reflections: 0.1331
• Weighted residual factors for all reflections included in the refinement: 0.1551
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes