Information card for entry 2209219

Structure parameters

• Chemical name: 1-{[2-(Bromomethyl)-2-(4-chlorophenyl)-1,3-dioxolan-4-yl]methyl}- 1H-1,2,4-triazole
• Formula: C13 H13 Br Cl N3 O2
• Calculated formula: C13 H13 Br Cl N3 O2
• SMILES: BrC[C@@]1(OC[C@@H](O1)Cn1ncnc1)c1ccc(Cl)cc1.BrC[C@]1(OC[C@H](O1)Cn1ncnc1)c1ccc(Cl)cc1
• Title of publication: 1-{[2-(Bromomethyl)-2-(4-chlorophenyl)-1,3-dioxolan-4-yl]methyl}-1<i>H</i>-1,2,4-triazole
• Authors of publication: Yue-Qin Yu; Ai-Xiang Dong; Xue-Mei Li; Ping-Kai Ouyang; Shu-Sheng Zhang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 6
• Pages of publication: o2183 - o2184
• a: 17.051 ± 0.0012 Å
• b: 7.6708 ± 0.0006 Å
• c: 11.2732 ± 0.0008 Å
• α: 90°
• β: 101.419 ± 0.001°
• γ: 90°
• Cell volume: 1445.29 ± 0.18 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• 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: 0.0386
• Residual factor for significantly intense reflections: 0.0303
• Weighted residual factors for significantly intense reflections: 0.0753
• Weighted residual factors for all reflections included in the refinement: 0.0791
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes