Information card for entry 1562058

Structure parameters

• Formula: C49 H78 F9 N4 O17 S3 Y
• Calculated formula: C49 H78 F9 N4 O17 S3 Y
• SMILES: [Y]123([O]=N4(CCCN5(=[O]2)[C@H]2CCC[C@H]2C[C@H]5C(=[O]3)Nc2c(cccc2CC)CC)[C@H]2CCC[C@H]2C[C@H]4C(=[O]1)Nc1c(cccc1CC)CC)(OS(=O)(=O)C(F)(F)F)(OS(=O)(=O)C(F)(F)F)([OH]C)[OH]C.S(=O)(=O)([O-])C(F)(F)F.CCOCC.OC
• Title of publication: Catalytic asymmetric addition of thiols to silyl glyoxylates for synthesis of multi-hetero-atom substituted carbon stereocenters.
• Authors of publication: Guan, Mingming; Wang, Shiyu; Luo, Yao; Cao, Weidi; Liu, Xiaohua; Feng, Xiaoming
• Journal of publication: Chemical science
• Year of publication: 2021
• Journal volume: 12
• Journal issue: 21
• Pages of publication: 7498 - 7503
• a: 11.9751 ± 0.0005 Å
• b: 20.8149 ± 0.0009 Å
• c: 12.9319 ± 0.0006 Å
• α: 90°
• β: 106.231 ± 0.001°
• γ: 90°
• Cell volume: 3094.9 ± 0.2 ų
• Cell temperature: 140 ± 2 K
• Ambient diffraction temperature: 140 ± 2 K
• Number of distinct elements: 7
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0267
• Residual factor for significantly intense reflections: 0.0265
• Weighted residual factors for significantly intense reflections: 0.0701
• Weighted residual factors for all reflections included in the refinement: 0.0702
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No