Information card for entry 2209634

Structure parameters

• Chemical name: 1-{1-[2-(2,4-Dichlorophenyl)-1,3-dioxolan-2-yl]ethan-2-yl}-1H-1,2,4-triazole
• Formula: C12 H11 Cl2 N3 O2
• Calculated formula: C12 H11 Cl2 N3 O2
• SMILES: c1nn(cn1)CC1(c2ccc(cc2Cl)Cl)OCCO1
• Title of publication: 1-{[1-(2,4-Dichlorophenyl)-1,3-dioxolan-2-yl]methyl}-1<i>H</i>-1,2,4-triazole
• Authors of publication: Xie, Xue-Qun; Yang, Chun-Long; Luo, Jin-Xiang; Li, Qian-Jin
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 7
• Pages of publication: o2858 - o2859
• a: 11.121 ± 0.002 Å
• b: 7.242 ± 0.0014 Å
• c: 32.691 ± 0.007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2632.9 ± 0.9 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0883
• Residual factor for significantly intense reflections: 0.0572
• Weighted residual factors for significantly intense reflections: 0.0981
• Weighted residual factors for all reflections included in the refinement: 0.102
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes