Information card for entry 1572241

Structure parameters

• Formula: C21 H12 Br2 O3 S2
• Calculated formula: C21 H12 Br2 O3 S2
• SMILES: BrC1=C2c3c4c(cc(Br)cc4)ccc3O[C@]3([C@@]2(S(=O)(=O)C=C3)c2c1scc2)C
• Title of publication: Catalytic asymmetric functionalization and dearomatization of thiophenes.
• Authors of publication: Zhao, Zhengxing; Li, Yingxin; Jia, Shiqi; Peng, Lei; Zhang, Zian; Wu, Fengdi; Wang, Pengfei; Qin, Wenling; Lan, Yu; Yan, Hailong
• Journal of publication: Chemical science
• Year of publication: 2024
• Journal volume: 15
• Journal issue: 35
• Pages of publication: 14295 - 14303
• a: 13.1561 ± 0.0006 Å
• b: 10.0689 ± 0.0003 Å
• c: 15.4836 ± 0.0007 Å
• α: 90°
• β: 109.024 ± 0.005°
• γ: 90°
• Cell volume: 1939.05 ± 0.15 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: 0.0687
• Residual factor for significantly intense reflections: 0.0405
• Weighted residual factors for significantly intense reflections: 0.0608
• Weighted residual factors for all reflections included in the refinement: 0.0734
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No