Information card for entry 4038331

Structure parameters

• Formula: C8 H11 N O2 S
• Calculated formula: C8 H11 N O2 S
• Title of publication: Chiral Vanadyl(V) Complexes Enable Efficient Asymmetric Reduction of β-Ketoamides: Application toward (<i>S</i>)-Duloxetine.
• Authors of publication: Chen, Chien-Tien; Maity, Nabin Ch; Agarwal, Rachit; Lai, Chien-Fu; Liao, Yiya; Yu, Wei-Ru
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2020
• a: 7.1326 ± 0.0009 Å
• b: 15.291 ± 0.002 Å
• c: 8.2001 ± 0.0012 Å
• α: 90°
• β: 99.936 ± 0.004°
• γ: 90°
• Cell volume: 880.9 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.0351
• Residual factor for significantly intense reflections: 0.0325
• Weighted residual factors for significantly intense reflections: 0.0875
• Weighted residual factors for all reflections included in the refinement: 0.0896
• Goodness-of-fit parameter for all reflections included in the refinement: 1.077
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No