Information card for entry 1553141

Structure parameters

• Chemical name: (3S,8R)-3j'
• Formula: C21 H22 Br N3 O5
• Calculated formula: C21 H22 Br N3 O5
• SMILES: Brc1ccc2N(C)C(=O)[C@@](NC(=O)OC(C)(C)C)([C@H](N(=O)=O)c3ccccc3)c2c1
• Title of publication: Asymmetric aza-Henry reaction to provide oxindoles with quaternary carbon stereocenter catalyzed by a metal-templated chiral Brønsted base
• Authors of publication: Hu, Ying; Zhou, Zijun; Gong, Lei; Meggers, Eric
• Journal of publication: Organic Chemistry Frontiers
• Year of publication: 2015
• Journal volume: 2
• Journal issue: 8
• Pages of publication: 968
• a: 9.8915 ± 0.0004 Å
• b: 9.4814 ± 0.0004 Å
• c: 11.942 ± 0.0005 Å
• α: 90°
• β: 102.048 ± 0.004°
• γ: 90°
• Cell volume: 1095.31 ± 0.08 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0403
• Residual factor for significantly intense reflections: 0.0376
• Weighted residual factors for significantly intense reflections: 0.103
• Weighted residual factors for all reflections included in the refinement: 0.1077
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No