Information card for entry 4514952

Structure parameters

• Formula: C22 H21 N3 O7
• Calculated formula: C22 H21 N3 O7
• SMILES: O=C1Nc2c([C@@]31C[C@@H]([C@](N(=O)=O)([C@H]3c1ccccc1)C(=O)OCC)CN(=O)=O)cccc2.O=C1Nc2c([C@]31C[C@H]([C@@](N(=O)=O)([C@@H]3c1ccccc1)C(=O)OCC)CN(=O)=O)cccc2
• Title of publication: Asymmetric Synthesis of Spirocyclopentane Oxindoles Containing Four Consecutive Stereocenters and Quaternary α-Nitro Esters via Organocatalytic Enantioselective Michael-Michael Cascade Reactions.
• Authors of publication: Chaudhari, Prakash D.; Hong, Bor-Cherng; Wen, Chao-Lin; Lee, Gene-Hsiang
• Journal of publication: ACS omega
• Year of publication: 2019
• Journal volume: 4
• Journal issue: 1
• Pages of publication: 655 - 667
• a: 12.6555 ± 0.0003 Å
• b: 32.3648 ± 0.0007 Å
• c: 10.778 ± 0.0002 Å
• α: 90°
• β: 104.647 ± 0.0012°
• γ: 90°
• Cell volume: 4271.13 ± 0.16 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0908
• Residual factor for significantly intense reflections: 0.0705
• Weighted residual factors for significantly intense reflections: 0.2032
• Weighted residual factors for all reflections included in the refinement: 0.225
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No