Information card for entry 4514115

Structure parameters

• Formula: C44 H61 N O10 S Si
• Calculated formula: C44 H61 N O10 S Si
• SMILES: S(=O)(=O)(N1C([C@@H]2O[C@@H]([C@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@H]2[C@H]1c1ccccc1)CO[Si](C(C)C)(C(C)C)C(C)C)(C(=O)OCC)C(=O)OCC)C
• Title of publication: Asymmetric [3 + 2] Cycloaddition of 2,2′-Diester Aziridines To Synthesize Pyrrolidine Derivatives
• Authors of publication: Liao, Yuting; Zhou, Baixin; Xia, Yong; Liu, Xiaohua; Lin, Lili; Feng, Xiaoming
• Journal of publication: ACS Catalysis
• Year of publication: 2017
• Journal volume: 7
• Journal issue: 6
• Pages of publication: 3934
• a: 9.04501 ± 0.00007 Å
• b: 9.77593 ± 0.00009 Å
• c: 25.19795 ± 0.00017 Å
• α: 90°
• β: 92.5278 ± 0.0007°
• γ: 90°
• Cell volume: 2225.92 ± 0.03 ų
• Cell temperature: 175 K
• Ambient diffraction temperature: 175 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0547
• Residual factor for significantly intense reflections: 0.0532
• Weighted residual factors for significantly intense reflections: 0.1373
• Weighted residual factors for all reflections included in the refinement: 0.1394
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No