Information card for entry 2235784

Structure parameters

• Common name: iodiconazole
• Chemical name: (2<i>RS</i>)-2-(2,4-Difluorophenyl)-1-[(4-iodobenzyl)(methyl)amino]- 3-(1<i>H</i>-1,2,4-triazol-1-yl)propan-2-ol
• Formula: C19 H19 F2 I N4 O
• Calculated formula: C19 H19 F2 I N4 O
• SMILES: Ic1ccc(cc1)CN(C)CC(O)(c1ccc(F)cc1F)Cn1ncnc1
• Title of publication: (2<i>RS</i>)-2-(2,4-Difluorophenyl)-1-[(4-iodobenzyl)(methyl)amino]-3-(1<i>H</i>-1,2,4-triazol-1-yl)propan-2-ol
• Authors of publication: Xiong, Hui-Ping; Gao, Shou-Hong; Li, Chun-Tong; Wu, Zhi-Jun
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 8
• Pages of publication: o2447 - o2448
• a: 34.398 ± 0.014 Å
• b: 5.812 ± 0.002 Å
• c: 21.619 ± 0.009 Å
• α: 90°
• β: 114.895 ± 0.005°
• γ: 90°
• Cell volume: 3920 ± 3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Cell measurement pressure: 1 kPa
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.045
• Residual factor for significantly intense reflections: 0.0394
• Weighted residual factors for significantly intense reflections: 0.0995
• Weighted residual factors for all reflections included in the refinement: 0.1029
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes