Information card for entry 2202045

Structure parameters

• Chemical name: 2-(4-Chlorophenyl)-4-(2-hydroxyethyl)-5-methyl-2,4-dihydro- 3H-1,2,4-triazol-3-one
• Formula: C11 H12 Cl N3 O2
• Calculated formula: C11 H12 Cl N3 O2
• SMILES: Clc1ccc(n2nc(n(c2=O)CCO)C)cc1
• Title of publication: 2-(4-Chlorophenyl)-4-(2-hydroxyethyl)-5-methyl-2,4-dihydro-3<i>H</i>-1,2,4-triazol-3-one
• Authors of publication: Thamotharan, S.; Parthasarathi, V.; Sunagar, Vinay; Badami, Bharati; Linden, Anthony
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 1
• Pages of publication: o75 - o76
• a: 12.6968 ± 0.0004 Å
• b: 11.1886 ± 0.0003 Å
• c: 7.9872 ± 0.0002 Å
• α: 90°
• β: 95.446 ± 0.001°
• γ: 90°
• Cell volume: 1129.54 ± 0.05 ų
• Cell temperature: 160 ± 2 K
• Ambient diffraction temperature: 160 ± 1 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0786
• Residual factor for significantly intense reflections: 0.0433
• Weighted residual factors for significantly intense reflections: 0.105
• Weighted residual factors for all reflections included in the refinement: 0.1221
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes