Information card for entry 1572239

Structure parameters

• Formula: C20 H11 Br O S2
• Calculated formula: C20 H11 Br O S2
• SMILES: Brc1c(c2c3c(cccc3)ccc2O)c2c(scc2)c2c1scc2
• 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: 12.4762 ± 0.0008 Å
• b: 12.4762 ± 0.0008 Å
• c: 9.5066 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 1281.51 ± 0.14 ų
• Cell temperature: 200 ± 0.1 K
• Ambient diffraction temperature: 200 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 145
• Hermann-Mauguin space group symbol: P 32
• Hall space group symbol: P 32
• Residual factor for all reflections: 0.0703
• Residual factor for significantly intense reflections: 0.0457
• Weighted residual factors for significantly intense reflections: 0.0656
• Weighted residual factors for all reflections included in the refinement: 0.0774
• Goodness-of-fit parameter for all reflections included in the refinement: 0.997
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No