Information card for entry 2201924

Structure parameters

• Chemical name: 2-(4-Bromophenyl)-5-methyl-2,3-dihydro-4H-1,2,4-triazol-3-one
• Formula: C9 H8 Br N3 O
• Calculated formula: C9 H8 Br N3 O
• SMILES: Brc1ccc(n2nc([nH]c2=O)C)cc1
• Title of publication: 2-(4-Bromophenyl)-5-methyl-2,3-dihydro-4<i>H</i>-1,2,4-triazol-3-one
• Authors of publication: Thamotharan. S; Parthasarathi. V; Hunnur, Raveendra, K.; Badami, Bharati; Linden, Anthony
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 2
• Pages of publication: o225 - o226
• a: 4.0333 ± 0.0001 Å
• b: 10.8622 ± 0.0002 Å
• c: 21.1608 ± 0.0004 Å
• α: 90°
• β: 93.9045 ± 0.0007°
• γ: 90°
• Cell volume: 924.91 ± 0.03 ų
• Cell temperature: 160 ± 2 K
• Ambient diffraction temperature: 160 ± 2 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: 0.0511
• Residual factor for significantly intense reflections: 0.0376
• Weighted residual factors for significantly intense reflections: 0.0866
• Weighted residual factors for all reflections included in the refinement: 0.0919
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes