Information card for entry 4105070

Structure parameters

• Formula: C29 H33 Br N2 O6
• Calculated formula: C29 H33 Br N2 O6
• SMILES: Brc1cc2[C@@]3([C@@H]([C@H](NC3(C(=O)OCC)C(=O)OCC)CC(C)C)c3ccccc3)C(=O)N(c2cc1)C(=O)C
• Title of publication: Organocatalytic Synthesis of Spiro[pyrrolidin-3,3'-oxindoles] with High Enantiopurity and Structural Diversity
• Authors of publication: Xiao-Hua Chen; Qiang Wei; Shi-Wei Luo; Han Xiao; Liu-Zhu Gong
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2009
• Journal volume: 131
• Pages of publication: 13819 - 13825
• a: 9.0746 ± 0.0003 Å
• b: 17.4596 ± 0.0005 Å
• c: 36.6618 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5808.7 ± 0.3 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 5
• Space group number: 20
• Hermann-Mauguin space group symbol: C 2 2 21
• Hall space group symbol: C 2c 2
• Residual factor for all reflections: 0.1454
• Residual factor for significantly intense reflections: 0.074
• Weighted residual factors for significantly intense reflections: 0.1609
• Weighted residual factors for all reflections included in the refinement: 0.1772
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No