Information card for entry 2023213

Structure parameters

• Chemical name: [1-(4-Bromophenyl)-1<i>H</i>-1,2,3-triazol-4-yl]methyl 2-(4-nitrophenoxy)acetate
• Formula: C17 H13 Br N4 O5
• Calculated formula: C17 H13 Br N4 O5
• SMILES: Brc1ccc(n2nnc(c2)COC(=O)COc2ccc(N(=O)=O)cc2)cc1
• Title of publication: Synthesis, crystal structure and Hirshfeld surface analysis of [1-(4-bromophenyl)-1H-1,2,3-triazol-4-yl]methyl 2-(4-nitrophenoxy)acetate
• Authors of publication: Hakimov, Muminjon; Khozhimatova, Shakhnoza; Ortikov, Ilkhomjon; Abdugafurov, Ibragimdjan; Tojiboev, Akmaljon
• Journal of publication: Acta Crystallographica Section E Crystallographic Communications
• Year of publication: 2024
• Journal volume: 80
• Journal issue: 8
• Pages of publication: 910 - 912
• a: 17.3468 ± 0.0003 Å
• b: 10.40583 ± 0.00019 Å
• c: 9.87841 ± 0.00016 Å
• α: 90°
• β: 99.4243 ± 0.0016°
• γ: 90°
• Cell volume: 1759.06 ± 0.05 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0439
• Residual factor for significantly intense reflections: 0.0352
• Weighted residual factors for significantly intense reflections: 0.0878
• Weighted residual factors for all reflections included in the refinement: 0.0939
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No