Information card for entry 2202565

Structure parameters

• Chemical name: Ethyl 4-[1-(4-bromophenyl)-3-methyl-5-oxo-4,5-dihydro- 1H-1,2,4-triazol-4-yliminomethyl]phenoxyacetate
• Formula: C20 H19 Br N4 O4
• Calculated formula: C20 H19 Br N4 O4
• SMILES: Brc1ccc(n2nc(n(/N=C/c3ccc(OCC(=O)OCC)cc3)c2=O)C)cc1
• Title of publication: Ethyl 4-[1-(4-bromophenyl)-3-methyl-5-oxo-4,5-dihydro-1<i>H</i>-1,2,4-triazol-4-yliminomethyl]phenoxyacetate
• Authors of publication: Thamotharan, S; Parthasarathi, V; Sunagar, Vinay; Badami, Bharati; Schenk, Kurt J.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 9
• Pages of publication: o1272 - o1274
• a: 8.5176 ± 0.0007 Å
• b: 15.5566 ± 0.0012 Å
• c: 17.2643 ± 0.0015 Å
• α: 113.407 ± 0.006°
• β: 94.601 ± 0.007°
• γ: 103.763 ± 0.006°
• Cell volume: 1999.5 ± 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: 0.0777
• Residual factor for significantly intense reflections: 0.0462
• Weighted residual factors for significantly intense reflections: 0.1123
• Weighted residual factors for all reflections included in the refinement: 0.1262
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes