Information card for entry 1502506

Structure parameters

• Formula: C14 H20 Cl N O3 S
• Calculated formula: C14 H20 Cl N O3 S
• SMILES: S1(=O)(=O)C[C@@H]([NH2+][C@@H](C1)CC(=O)C)Cc1ccccc1.[Cl-]
• Title of publication: Diastereoselective control of intramolecular aza-Michael reactions using achiral catalysts.
• Authors of publication: Zhong, Cheng; Wang, Yikai; Hung, Alvin W.; Schreiber, Stuart L.; Young, Damian W.
• Journal of publication: Organic letters
• Year of publication: 2011
• Journal volume: 13
• Journal issue: 20
• Pages of publication: 5556 - 5559
• a: 23.5483 ± 0.0011 Å
• b: 5.9268 ± 0.0003 Å
• c: 11.3734 ± 0.0005 Å
• α: 90°
• β: 104.05 ± 0.003°
• γ: 90°
• Cell volume: 1539.85 ± 0.13 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0406
• Residual factor for significantly intense reflections: 0.0318
• Weighted residual factors for significantly intense reflections: 0.0686
• Weighted residual factors for all reflections included in the refinement: 0.0724
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No