Information card for entry 2229725

Structure parameters

• Chemical name: Ethyl 4-benzamido-5-phenyl-4<i>H</i>-1,2,4-triazole-3-carboxylate monohydrate
• Formula: C18 H18 N4 O4
• Calculated formula: C18 H18 N4 O4
• SMILES: n1nc(n(NC(=O)c2ccccc2)c1C(=O)OCC)c1ccccc1.O
• Title of publication: Ethyl 4-benzamido-5-phenyl-4<i>H</i>-1,2,4-triazole-3-carboxylate monohydrate
• Authors of publication: Wang, Li; Liu, Xue-Ying; Wang, Ping-An; Liu, Peng; Zhang, Sheng-Yong
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 4
• Pages of publication: o949
• a: 7.932 ± 0.004 Å
• b: 8.804 ± 0.004 Å
• c: 13.316 ± 0.006 Å
• α: 92.601 ± 0.007°
• β: 100.448 ± 0.007°
• γ: 91.378 ± 0.007°
• Cell volume: 913 ± 0.7 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: 0.0957
• Residual factor for significantly intense reflections: 0.0617
• Weighted residual factors for significantly intense reflections: 0.1728
• Weighted residual factors for all reflections included in the refinement: 0.2095
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes