Information card for entry 7101294

Structure parameters

• Formula: C23 H35 F3 N2 O5 S2
• Calculated formula: C23 H35 F3 N2 O5 S2
• SMILES: S([C@H]([C@H]1[NH+](CCC1)Cc1ccccc1)CC)C(=O)N1C(OCC1(C)C)(C)C.S(=O)(=O)([O-])C(F)(F)F
• Title of publication: Highly Diastereoselective Formation and Reactions of a Non-Mesomerically Stabilized, Lithiated alpha-Thiocarbanion
• Authors of publication: Dieter Hoppe; Roland Frohlich; Ravindra Sonawane
• Journal of publication: Chemical Communications
• Year of publication: 2006
• Journal issue: 29
• a: 8.353 ± 0.001 Å
• b: 13.073 ± 0.001 Å
• c: 24.181 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2640.5 ± 0.4 ų
• Cell temperature: 198 ± 2 K
• Ambient diffraction temperature: 198 ± 2 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0536
• Residual factor for significantly intense reflections: 0.0411
• Weighted residual factors for significantly intense reflections: 0.0941
• Weighted residual factors for all reflections included in the refinement: 0.0995
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No