Information card for entry 1562679

Structure parameters

• Chemical name: 2-(3,5-dichloro-2-iodo-6-(methylthio)phenyl)-2H-1,2,3-triazole
• Formula: C9 H6 Cl2 I N3 S
• Calculated formula: C9 H6 Cl2 I N3 S
• SMILES: Ic1c(n2nccn2)c(SC)c(Cl)cc1Cl
• Title of publication: Directed Regioselective ortho,ortho’-Magnesiations of Aromatics and Heterocycles using sBu2Mg in Toluene
• Authors of publication: Hess, Andreas; Prohaska, Jan Philip; Doerrich, Sabrina Bettina; Trauner, Florian; Lutter, Ferdinand Hermann; Lemaire, Sébastien; Wagschal, Simon; Karaghiosoff, Konstantin; Knochel, Paul
• Journal of publication: Chemical Science
• Year of publication: 2021
• a: 29.5021 ± 0.0013 Å
• b: 9.0794 ± 0.0003 Å
• c: 9.482 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2539.86 ± 0.18 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 6
• Space group number: 45
• Hermann-Mauguin space group symbol: I b a 2
• Hall space group symbol: I 2 -2c
• Residual factor for all reflections: 0.0369
• Residual factor for significantly intense reflections: 0.0317
• Weighted residual factors for significantly intense reflections: 0.0722
• Weighted residual factors for all reflections included in the refinement: 0.0757
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No