Information card for entry 4034238

Structure parameters

• Formula: C15 H10 F3 N O S
• Calculated formula: C15 H10 F3 N O S
• SMILES: c12ccccc1/C(N=S2(C(F)(F)F)=O)=C/c1ccccc1
• Title of publication: Divergent Synthesis of 1,2-Benzo[ e]thiazine and Benzo[ d]thiazole Analogues Containing a S-Trifluoromethyl Sulfoximine Group: Preparation and New Properties of the Adachi Reagent.
• Authors of publication: Barthelemy, Anne-Laure; Anselmi, Elsa; Le, Thanh-Nghi; Vo-Thanh, Giang; Guillot, Régis; Miqueu, Karinne; Magnier, Emmanuel
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• Journal volume: 84
• Journal issue: 7
• Pages of publication: 4086 - 4094
• a: 9.0768 ± 0.0004 Å
• b: 10.4534 ± 0.0005 Å
• c: 13.9478 ± 0.0006 Å
• α: 90°
• β: 100.41 ± 0.002°
• γ: 90°
• Cell volume: 1301.63 ± 0.1 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100 ± 1 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0462
• Residual factor for significantly intense reflections: 0.0366
• Weighted residual factors for significantly intense reflections: 0.093
• Weighted residual factors for all reflections included in the refinement: 0.0982
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No