Information card for entry 2201959

Structure parameters

• Chemical name: 1-Acetyl-3-methyl-4-(P-chlorobenzylidenamino)-4,5-dihydro- 1H-1,2,4-triazol-5-one
• Formula: C12 H11 Cl N4 O2
• Calculated formula: C12 H11 Cl N4 O2
• SMILES: Clc1ccc(cc1)/C=N/N1C(=O)N(N=C1C)C(=O)C
• Title of publication: 1-Acetyl-4-(<i>p</i>-chlorobenzylideneamino)-3-methyl-4,5-dihydro-1<i>H</i>-1,2,4-triazol-5-one
• Authors of publication: Çoruh, Ufuk; Kahveci, Bahittin; Şaşmaz, Selami; Ag̃ar, Erbil; Youngme Kim
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 4
• Pages of publication: o530 - o532
• a: 6.91 ± 0.003 Å
• b: 7.5682 ± 0.001 Å
• c: 12.38 ± 0.003 Å
• α: 93.13 ± 0.02°
• β: 98.2 ± 0.02°
• γ: 95.86 ± 0.02°
• Cell volume: 635.9 ± 0.3 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: 0.099
• Residual factor for significantly intense reflections: 0.0414
• Weighted residual factors for significantly intense reflections: 0.1035
• Weighted residual factors for all reflections included in the refinement: 0.1211
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes