Information card for entry 1572238

Structure parameters

• Formula: C22 H12 Br2 O S
• Calculated formula: C22 H12 Br2 O S
• SMILES: BrC1=C2c3c(O[C@H]4[C@@]2(SC=C4)c2c1cccc2)ccc1c3cc(Br)cc1
• 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: 8.0277 ± 0.0005 Å
• b: 10.4982 ± 0.0004 Å
• c: 22.0586 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1859.02 ± 0.16 ų
• Cell temperature: 295 K
• Ambient diffraction temperature: 295 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: 0.0856
• Residual factor for significantly intense reflections: 0.0529
• Weighted residual factors for significantly intense reflections: 0.106
• Weighted residual factors for all reflections included in the refinement: 0.1236
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No