Information card for entry 4029196

Structure parameters

• Formula: C18 H19 N O3 S
• Calculated formula: C18 H19 N O3 S
• SMILES: S(=O)(=O)(c1ccccc1)[C@@H]1CCC(=O)N([C@H]1c1ccccc1)C.S(=O)(=O)(c1ccccc1)[C@H]1CCC(=O)N([C@@H]1c1ccccc1)C
• Title of publication: Diastereoselective Synthesis of γ- and δ-Lactams from Imines and Sulfone-Substituted Anhydrides.
• Authors of publication: Sorto, Nohemy A.; Di Maso, Michael J.; Muñoz, Manuel A; Dougherty, Ryan J.; Fettinger, James C.; Shaw, Jared T.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2014
• Journal volume: 79
• Journal issue: 6
• Pages of publication: 2601 - 2610
• a: 7.2254 ± 0.0004 Å
• b: 20.6292 ± 0.0012 Å
• c: 11.4979 ± 0.0007 Å
• α: 90°
• β: 106.716 ± 0.001°
• γ: 90°
• Cell volume: 1641.39 ± 0.17 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.043
• Residual factor for significantly intense reflections: 0.033
• Weighted residual factors for significantly intense reflections: 0.0878
• Weighted residual factors for all reflections included in the refinement: 0.0948
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No