Information card for entry 7158350

Structure parameters

• Chemical name: 5aa
• Formula: C11 H9 F3 N2 O S
• Calculated formula: C11 H9 F3 N2 O S
• SMILES: S1(=O)(=NC=CC(=N1)C(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: 8.3925 ± 0.0006 Å
• b: 11.705 ± 0.0009 Å
• c: 23.1584 ± 0.0019 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2274.9 ± 0.3 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 6
• 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: 0.137
• Residual factor for significantly intense reflections: 0.0724
• Weighted residual factors for significantly intense reflections: 0.0811
• Weighted residual factors for all reflections included in the refinement: 0.1043
• Goodness-of-fit parameter for all reflections included in the refinement: 0.997
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No