Information card for entry 7127796

Structure parameters

• Chemical name: (3R,4R)-4-(2-(hydroxymethyl)thiophen-3-yl)-3-phenyltetrahydrothiophen-3-ol
• Formula: C15 H16 O2 S2
• Calculated formula: C15 H16 O2 S2
• Title of publication: Enantioselective H-bond-directed vinylogous iminium ion strategy for the functionalization of vinyl-substituted heteroaryl aldehydes.
• Authors of publication: Skrzyńska, Anna; Frankowski, Sebastian; Topolska, Aleksandra; Dyguda, Mateusz; Gao, Xin-Yue; Xu, Chang-Jiang; Chen, Ying-Chun; Albrecht, Łukasz
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2021
• Journal volume: 57
• Journal issue: 13
• Pages of publication: 1667 - 1670
• a: 8.0197 ± 0.0001 Å
• b: 9.6836 ± 0.0001 Å
• c: 10.155 ± 0.0002 Å
• α: 63.873 ± 0.002°
• β: 83.678 ± 0.001°
• γ: 84.07 ± 0.001°
• Cell volume: 702.42 ± 0.02 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 4
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0293
• Residual factor for significantly intense reflections: 0.0293
• Weighted residual factors for significantly intense reflections: 0.0738
• Weighted residual factors for all reflections included in the refinement: 0.0738
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No