Information card for entry 2203017

Structure parameters

• Chemical name: 4-(m-Chlorobenzylamino)-3-phenyl-4,5-dihydro-1H-1,2,4-triazol-5-one
• Formula: C15 H13 Cl N4 O
• Calculated formula: C15 H13 Cl N4 O
• SMILES: Clc1cccc(c1)CNN1C(=O)NN=C1c1ccccc1
• Title of publication: 4-(<i>m</i>-Chlorobenzylamino)-3-phenyl-4,5-dihydro-1<i>H</i>-1,2,4-triazol-5-one
• Authors of publication: Özdemir, Namık; Dinçer, Muharrem; Kahveci, Bahittin; Ağar, Erbil; Şaşmaz, Selami
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 8
• Pages of publication: o1223 - o1225
• a: 7.1819 ± 0.001 Å
• b: 7.4204 ± 0.0009 Å
• c: 14.3295 ± 0.0019 Å
• α: 88.224 ± 0.01°
• β: 80.974 ± 0.011°
• γ: 72.945 ± 0.01°
• Cell volume: 720.94 ± 0.17 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.044
• Residual factor for significantly intense reflections: 0.039
• Weighted residual factors for significantly intense reflections: 0.122
• Weighted residual factors for all reflections included in the refinement: 0.126
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes