Information card for entry 1547742

Structure parameters

• Formula: C25 H23 N O2 S
• Calculated formula: C25 H23 N O2 S
• SMILES: S1(c2c(cccc2CC=C(c2ccccc2)N=1)CCC(=O)c1ccccc1)(=O)C
• Title of publication: Rhodium-Catalyzed [4 + 3] Annulations of Sulfoximines with α,β-Unsaturated Ketones Leading to 1,2-Benzothiazepine 1-Oxides.
• Authors of publication: Wen, Jian; Cheng, Hanchao; Raabe, Gerhard; Bolm, Carsten
• Journal of publication: Organic letters
• Year of publication: 2017
• Journal volume: 19
• Journal issue: 21
• Pages of publication: 6020 - 6023
• a: 14.4968 ± 0.0008 Å
• b: 10.5034 ± 0.0006 Å
• c: 15.0275 ± 0.0008 Å
• α: 90°
• β: 111.709 ± 0.002°
• γ: 90°
• Cell volume: 2125.9 ± 0.2 ų
• Cell temperature: 296 K
• Ambient diffraction temperature: 296 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.046
• Residual factor for significantly intense reflections: 0.045
• Weighted residual factors for all reflections: 0.046
• Weighted residual factors for all reflections included in the refinement: 0.046
• Goodness-of-fit parameter for all reflections: 0.995
• Goodness-of-fit parameter for all reflections included in the refinement: 1.011
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No