Information card for entry 2212615

Structure parameters

• Chemical name: 1-(4-Bromophenyl)-3-(1H-1,2,4-triazol-1-yl)propan-1-one
• Formula: C11 H10 Br N3 O
• Calculated formula: C11 H10 Br N3 O
• SMILES: Brc1ccc(cc1)C(=O)CCn1ncnc1
• Title of publication: 1-(4-Bromophenyl)-3-(1<i>H</i>-1,2,4-triazol-1-yl)propan-1-one
• Authors of publication: Wang, Chen-Yi; Xia, Ping; Han, Zhi-Ping; Shen, Rong-Ming; Cui, Nan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 3
• Pages of publication: o1238 - o1239
• a: 9.0287 ± 0.0013 Å
• b: 25.662 ± 0.004 Å
• c: 10.8103 ± 0.0015 Å
• α: 90°
• β: 113.712 ± 0.002°
• γ: 90°
• Cell volume: 2293.2 ± 0.6 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 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: 0.0964
• Residual factor for significantly intense reflections: 0.0475
• Weighted residual factors for significantly intense reflections: 0.1056
• Weighted residual factors for all reflections included in the refinement: 0.1239
• Goodness-of-fit parameter for all reflections included in the refinement: 0.998
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes