Information card for entry 1555086

Structure parameters

• Formula: C27 H27 N O5 S
• Calculated formula: C27 H27 N O5 S
• SMILES: Cc1ccc(cc1)S(=O)(=O)N[C@@H](C(=O)c1ccccc1)[C@H](C(=O)OCC)/C=C/c1ccccc1.Cc1ccc(cc1)S(=O)(=O)N[C@H](C(=O)c1ccccc1)[C@@H](C(=O)OCC)/C=C/c1ccccc1
• 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: 10.98 ± 0.002 Å
• b: 21.409 ± 0.004 Å
• c: 11.347 ± 0.002 Å
• α: 90°
• β: 104.07 ± 0.03°
• γ: 90°
• Cell volume: 2587.3 ± 0.9 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 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: 0.0544
• Residual factor for significantly intense reflections: 0.0403
• Weighted residual factors for significantly intense reflections: 0.1108
• Weighted residual factors for all reflections included in the refinement: 0.1178
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No