Information card for entry 4024548

Structure parameters

• Formula: C20 H17 N O2 S2
• Calculated formula: C20 H17 N O2 S2
• SMILES: S1c2ccccc2[C@@H](c2ccccc2)N1S(=O)(=O)c1ccc(C)cc1
• Title of publication: Fluoride Ion and Phosphines as Nucleophilic Catalysts: Synthesis of 1,4-Benzothiazepines from Cyclic Sulfenamides
• Authors of publication: Cédric Spitz; Jean-François Lohier; Jana Sopkova-de Oliveira Santos; Vincent Reboul; Patrick Metzner
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2009
• Journal volume: 74
• Pages of publication: 3936 - 3939
• a: 10.8068 ± 0.0003 Å
• b: 11.127 ± 0.0003 Å
• c: 14.8373 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1784.14 ± 0.08 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0315
• Residual factor for significantly intense reflections: 0.0264
• Weighted residual factors for significantly intense reflections: 0.0708
• Weighted residual factors for all reflections included in the refinement: 0.0743
• Goodness-of-fit parameter for all reflections included in the refinement: 1.079
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No