Information card for entry 2202550

Structure parameters

• Chemical name: 4-Amino-2-(p-chlorophenyl)-5-methyl-3,4-dihydro-2H-1,2,4-triazol-3-one
• Formula: C9 H9 Cl N4 O
• Calculated formula: C9 H9 Cl N4 O
• SMILES: Clc1ccc(n2nc(n(N)c2=O)C)cc1
• Title of publication: 4-Amino-2-(<i>p</i>-chlorophenyl)-5-methyl-3,4-dihydro-2<i>H</i>-1,2,4-triazol-3-one
• Authors of publication: Thamotharan, S.; Parthasarathi, V.; Kavali, Jyoti R.; Badami, Bharati; Schenk, Kurt J.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 7
• Pages of publication: o964 - o966
• a: 4.0135 ± 0.0008 Å
• b: 11.691 ± 0.002 Å
• c: 11.986 ± 0.002 Å
• α: 117.09 ± 0.03°
• β: 90.79 ± 0.03°
• γ: 91.89 ± 0.03°
• Cell volume: 500.2 ± 0.2 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: 0.0482
• Residual factor for significantly intense reflections: 0.0422
• Weighted residual factors for significantly intense reflections: 0.1117
• Weighted residual factors for all reflections included in the refinement: 0.1173
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes