Information card for entry 4514342

Structure parameters

• Formula: C27 H39 O4.5 S0.5 Se
• Calculated formula: C27 H39 O4.5 S0.5 Se
• SMILES: [Se]1[C@H]([C@@H](O)[C@H](O)[C@@H]1COc1ccc(cc1)C(C)(C)C)COc1ccc(cc1)C(C)(C)C.S(=O)(C)C
• Title of publication: Desymmetrizing Enantio- and Diastereoselective Selenoetherification through Supramolecular Catalysis
• Authors of publication: See, Jie Yang; Yang, Hui; Zhao, Yu; Wong, Ming Wah; Ke, Zhihai; Yeung, Ying-Yeung
• Journal of publication: ACS Catalysis
• Year of publication: 2018
• Journal volume: 8
• Journal issue: 2
• Pages of publication: 850
• a: 12.1582 ± 0.0004 Å
• b: 19.1469 ± 0.0006 Å
• c: 23.6521 ± 0.0008 Å
• α: 80.268 ± 0.001°
• β: 80.837 ± 0.002°
• γ: 84.148 ± 0.002°
• Cell volume: 5341.6 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0438
• Residual factor for significantly intense reflections: 0.039
• Weighted residual factors for significantly intense reflections: 0.0944
• Weighted residual factors for all reflections included in the refinement: 0.0974
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No