Information card for entry 4030080

Structure parameters

• Formula: C16 H30 N2 O3 S Si
• Calculated formula: C16 H30 N2 O3 S Si
• SMILES: S([C@@H](N1C(=O)NC(=O)C=C1)[C@@H](O[Si](C)(C)C(C)(C)C)C(C)C)C.S([C@H](N1C(=O)NC(=O)C=C1)[C@H](O[Si](C)(C)C(C)(C)C)C(C)C)C
• Title of publication: Investigation of Diastereoselective Acyclic α-Alkoxydithioacetal Substitutions Involving Thiacarbenium Intermediates.
• Authors of publication: Prévost, Michel; Dostie, Starr; Waltz, Marie-Ève; Guindon, Yvan
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2014
• Journal volume: 79
• Journal issue: 21
• Pages of publication: 10504
• a: 6.6294 ± 0.0001 Å
• b: 9.4896 ± 0.0001 Å
• c: 16.8567 ± 0.0002 Å
• α: 93.802 ± 0.001°
• β: 98.632 ± 0.001°
• γ: 100.149 ± 0.001°
• Cell volume: 1027.35 ± 0.02 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0682
• Residual factor for significantly intense reflections: 0.0643
• Weighted residual factors for all reflections: 0.2033
• Weighted residual factors for all reflections included in the refinement: 0.1991
• Goodness-of-fit parameter for all reflections: 1.088
• Goodness-of-fit parameter for all reflections included in the refinement: 1.126
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No