Information card for entry 1511852

Structure parameters

• Formula: C22 H22 Br N O7 S
• Calculated formula: C22 H22 Br N O7 S
• SMILES: Brc1ccc2O[C@H]([C@](N(=O)=O)([C@@H](Sc3ccccc3C(=O)OC)c2c1)C)CC(=O)OCC
• Title of publication: Squaramide-tertiary amine catalyzed asymmetric cascade sulfa-Michael/Michael addition via dynamic kinetic resolution: access to highly functionalized chromans with three contiguous stereocenters.
• Authors of publication: Yang, Wen; Yang, Yi; Du, Da-Ming
• Journal of publication: Organic letters
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 6
• Pages of publication: 1190 - 1193
• a: 14.599 ± 0.004 Å
• b: 7.637 ± 0.0019 Å
• c: 20.16 ± 0.005 Å
• α: 90°
• β: 102.416 ± 0.003°
• γ: 90°
• Cell volume: 2195.1 ± 1 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0636
• Residual factor for significantly intense reflections: 0.0585
• Weighted residual factors for significantly intense reflections: 0.1328
• Weighted residual factors for all reflections included in the refinement: 0.1382
• Goodness-of-fit parameter for all reflections included in the refinement: 0.998
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No