Information card for entry 7153342

Structure parameters

• Formula: C22 H22 Cl N O5
• Calculated formula: C22 H22 Cl N O5
• SMILES: Clc1ccc([C@]2(N[C@H]3[C@H]([C@@H]2C(=O)OCC)COc2c3cccc2)C(=O)OC)cc1
• Title of publication: Organocatalytic asymmetric intramolecular [3+2] cycloaddition: a straightforward approach to access multiply substituted hexahydrochromeno[4,3-b]pyrrolidine derivatives in high optical purity.
• Authors of publication: Li, Nan; Song, Jin; Tu, Xi-Feng; Liu, Bin; Chen, Xiao-Hua; Gong, Liu-Zhu
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2010
• Journal volume: 8
• Journal issue: 9
• Pages of publication: 2016 - 2019
• a: 9.6104 ± 0.001 Å
• b: 6.8695 ± 0.0013 Å
• c: 15.6735 ± 0.0017 Å
• α: 90°
• β: 92.706 ± 0.011°
• γ: 90°
• Cell volume: 1033.6 ± 0.2 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291 ± 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: 0.0712
• Residual factor for significantly intense reflections: 0.0581
• Weighted residual factors for significantly intense reflections: 0.1447
• Weighted residual factors for all reflections included in the refinement: 0.1564
• Goodness-of-fit parameter for all reflections included in the refinement: 1.006
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No