Information card for entry 7127187

Structure parameters

• Formula: C22 H21 N O5 S2
• Calculated formula: C22 H21 N O5 S2
• Title of publication: Organocatalytic enantioselective tandem sulfa-Michael/aldol reaction to access dihydrothiopyran-fused benzosulfolane skeletons bearing three contiguous stereocenters.
• Authors of publication: Yang, Lei; Zhao, Jian-Qiang; You, Yong; Wang, Zhen-Hua; Yuan, Wei-Cheng
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2020
• Journal volume: 56
• Journal issue: 82
• Pages of publication: 12363 - 12366
• a: 8.71695 ± 0.00013 Å
• b: 13.36161 ± 0.00018 Å
• c: 17.6913 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2060.55 ± 0.05 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0377
• Residual factor for significantly intense reflections: 0.0368
• Weighted residual factors for significantly intense reflections: 0.0982
• Weighted residual factors for all reflections included in the refinement: 0.0996
• Goodness-of-fit parameter for all reflections included in the refinement: 1.09
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No