Information card for entry 4024549

Structure parameters

• Chemical name: (R)-4,5-Dihydro-2,3-dimethyldicarboxylate-4- (toluene-4-sulfonyl)-5-(iso-propyl)-1,4-benzo[f]thiazepine
• Formula: C23 H25 N O6 S2
• Calculated formula: C23 H25 N O6 S2
• SMILES: S(=O)(=O)(c1ccc(cc1)C)N1[C@@H](c2c(SC(=C1C(=O)OC)C(=O)OC)cccc2)C(C)C
• 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: 12.9032 ± 0.0003 Å
• b: 15.0674 ± 0.0003 Å
• c: 23.2385 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4517.98 ± 0.16 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.047
• Residual factor for significantly intense reflections: 0.0354
• Weighted residual factors for significantly intense reflections: 0.0855
• Weighted residual factors for all reflections included in the refinement: 0.0918
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No