Information card for entry 7158351

Structure parameters

• Chemical name: 8
• Formula: C11 H8 Br F3 N2 O S
• Calculated formula: C11 H8 Br F3 N2 O S
• SMILES: BrC1=CN=S(=O)(N=C1C(F)(F)F)c1ccc(C)cc1
• Title of publication: Synthesis of trifluoromethyl-substituted 1,2,6-thiadiazine 1-oxides from sulfonimidamides under mechanochemical conditions.
• Authors of publication: Thomas Passia, Marco; Schöbel, Jan-Hendrik; Julian Lentelink, Niklas; Truong, Khai-Nghi; Rissanen, Kari; Bolm, Carsten
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2021
• Journal volume: 19
• Journal issue: 43
• Pages of publication: 9470 - 9475
• a: 7.6104 ± 0.0012 Å
• b: 7.8056 ± 0.0014 Å
• c: 12.0015 ± 0.0019 Å
• α: 90.867 ± 0.002°
• β: 102.061 ± 0.002°
• γ: 115.696 ± 0.003°
• Cell volume: 623.71 ± 0.18 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0693
• Residual factor for significantly intense reflections: 0.0527
• Weighted residual factors for significantly intense reflections: 0.1167
• Weighted residual factors for all reflections included in the refinement: 0.1262
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No