Information card for entry 7129781

Structure parameters

• Formula: C22 H17 F O4 S
• Calculated formula: C22 H17 F O4 S
• Title of publication: Transfer-catalyst-free biomimetic asymmetric reduction of 3-sulfonyl coumarins with a regenerable NAD(P)H model.
• Authors of publication: Zhu, Zhou-Hao; Ding, Yi-Xuan; Zhou, Yong-Gui
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2022
• Journal volume: 58
• Journal issue: 24
• Pages of publication: 3973 - 3976
• a: 8.3425 ± 0.0002 Å
• b: 24.9386 ± 0.0007 Å
• c: 9.474 ± 0.0003 Å
• α: 90°
• β: 99.117 ± 0.001°
• γ: 90°
• Cell volume: 1946.17 ± 0.09 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0404
• Residual factor for significantly intense reflections: 0.0333
• Weighted residual factors for significantly intense reflections: 0.078
• Weighted residual factors for all reflections included in the refinement: 0.0838
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No