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Information card for entry 4514950
Preview
| Coordinates | 4514950.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C23 H23 N3 O7 |
|---|---|
| Calculated formula | C23 H23 N3 O7 |
| SMILES | O=C1Nc2c([C@]31C[C@@H]([C@](N(=O)=O)([C@H]3c1ccc(cc1)C)C(=O)OCC)CN(=O)=O)cccc2.O=C1Nc2c([C@@]31C[C@H]([C@@](N(=O)=O)([C@@H]3c1ccc(cc1)C)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 | 11.74 ± 0.0002 Å |
| b | 11.8392 ± 0.0002 Å |
| c | 16.8209 ± 0.0004 Å |
| α | 90° |
| β | 109.766 ± 0.0007° |
| γ | 90° |
| Cell volume | 2200.23 ± 0.07 Å3 |
| 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 | 0.0472 |
| Residual factor for significantly intense reflections | 0.0398 |
| Weighted residual factors for significantly intense reflections | 0.0958 |
| Weighted residual factors for all reflections included in the refinement | 0.1055 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.067 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301843 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/51/ Each referenced PubChem compound corresponds to the full crystal structure. |
4514950.cif |
| 220116 | 2019-10-28 | cif/ Adding structures of 4514950 via cif-deposit CGI script. |
4514950.cif |
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Users of the data should acknowledge the original authors of the
structural data.