Information card for entry 1545503

Structure parameters

• Chemical name: {(3<i>S</i>,5<i>R</i>)-5-(2,4-Difluorophenyl)-5-[(1<i>H</i>-1,2,4-triazol-1-yl)methyl]tetrahydrofuran-3-yl}methyl 4-methylbenzenesulfonate
• Formula: C21 H21 F2 N3 O4 S
• Calculated formula: C21 H21 F2 N3 O4 S
• SMILES: S(=O)(=O)(OC[C@H]1C[C@@](OC1)(c1c(F)cc(F)cc1)Cn1ncnc1)c1ccc(cc1)C
• Title of publication: {(3<i>S</i>,5<i>R</i>)-5-(2,4-Difluorophenyl)-5-[(1<i>H</i>-1,2,4-triazol-1-yl)methyl]tetrahydrofuran-3-yl}methyl 4-methylbenzenesulfonate
• Authors of publication: Ma, Qing-Shuang; Wang, Xiao-Guang; Xu, Lei; Bin, Sun; Xia, Dao-Hong; Zheng, Geng-Xiu
• Journal of publication: IUCrData
• Year of publication: 2017
• Journal volume: 2
• Journal issue: 2
• Pages of publication: x170242
• a: 5.93718 ± 0.00011 Å
• b: 16.9484 ± 0.0003 Å
• c: 10.8841 ± 0.0002 Å
• α: 90°
• β: 103.797 ± 0.0019°
• γ: 90°
• Cell volume: 1063.62 ± 0.03 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293.15 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0375
• Residual factor for significantly intense reflections: 0.0334
• Weighted residual factors for significantly intense reflections: 0.0824
• Weighted residual factors for all reflections included in the refinement: 0.0853
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes