Information card for entry 1503978

Structure parameters

• Chemical name: (R)-[4-Iso-propyl-3-(toluene-4-sulfonyl)-2 -(toluene-4-sulfonylmethylene)-3,4-dihydro-2H-benzo [e][1,3]thiazine
• Formula: C26 H27 N O4 S3
• Calculated formula: C26 H27 N O4 S3
• SMILES: S(=O)(=O)(c1ccc(cc1)C)/C=C\1Sc2c([C@H](N1S(=O)(=O)c1ccc(cc1)C)C(C)C)cccc2
• Title of publication: Catalytic generation of cesium acetylide by CsF: synthesis of 1,3-benzothiazines from cyclic sulfenamides.
• Authors of publication: Spitz, Cédric; Lohier, Jean-François; Reboul, Vincent; Metzner, Patrick
• Journal of publication: Organic letters
• Year of publication: 2009
• Journal volume: 11
• Journal issue: 13
• Pages of publication: 2776 - 2779
• a: 7.9756 ± 0.0013 Å
• b: 12.987 ± 0.002 Å
• c: 11.917 ± 0.002 Å
• α: 90°
• β: 95.938 ± 0.009°
• γ: 90°
• Cell volume: 1227.7 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0367
• Residual factor for significantly intense reflections: 0.034
• Weighted residual factors for significantly intense reflections: 0.096
• Weighted residual factors for all reflections included in the refinement: 0.0977
• Goodness-of-fit parameter for all reflections included in the refinement: 1.174
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No