Information card for entry 1555083

Structure parameters

• Common name: SKL-20150324
• Formula: C19 H21 N O4 S
• Calculated formula: C19 H21 N O4 S
• SMILES: c1ccccc1[C@H]1[C@H]([C@@H](C(=O)O1)CC)NS(=O)(=O)c1ccc(cc1)C.c1ccccc1[C@@H]1[C@@H]([C@H](C(=O)O1)CC)NS(=O)(=O)c1ccc(cc1)C
• Title of publication: Cu(I)/Rh(II)-Catalyzed Tandem Convergent Multicomponent Reaction for the Regio- and Stereocontrolled Synthesis of γ-Oxo-β-amino Esters.
• Authors of publication: Jung, Da Jung; Jeon, Hyun Ji; Lee, Joo Hyun; Lee, Sang-gi
• Journal of publication: Organic letters
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 14
• Pages of publication: 3498 - 3501
• a: 8.2569 ± 0.0002 Å
• b: 11.0688 ± 0.0002 Å
• c: 20.1396 ± 0.0004 Å
• α: 90°
• β: 95.9683 ± 0.0011°
• γ: 90°
• Cell volume: 1830.66 ± 0.07 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 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: 0.0636
• Residual factor for significantly intense reflections: 0.0461
• Weighted residual factors for significantly intense reflections: 0.1072
• Weighted residual factors for all reflections included in the refinement: 0.1168
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No