Information card for entry 4028381

Structure parameters

• Formula: C24 H18 F4 N2 O3 S
• Calculated formula: C24 H18 F4 N2 O3 S
• SMILES: S1(=O)CCC(=O)N(c2c1cccc2c1ccccc1)CC(=O)Nc1ccc(F)cc1C(F)(F)F
• Title of publication: Stereochemistry of 1,5-Benzothiazepin-4-oneS-Oxide: Insight into the Stereogenic Elements at the Sulfur Atom and Axis
• Authors of publication: Hidetsugu Tabata; Tetsuya Yoneda; Tetsuta Oshitari; Hideyo Takahashi; Hideaki Natsugari
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2013
• Journal volume: 78
• Pages of publication: 6264 - 6270
• a: 12.8334 ± 0.0002 Å
• b: 7.98785 ± 0.00014 Å
• c: 20.8843 ± 0.0004 Å
• α: 90°
• β: 99.1302 ± 0.0009°
• γ: 90°
• Cell volume: 2113.75 ± 0.06 ų
• Cell temperature: 173.1 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 significantly intense reflections: 0.0429
• Weighted residual factors for all reflections included in the refinement: 0.1198
• Goodness-of-fit parameter for all reflections included in the refinement: 1.585
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No