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Information card for entry 4514954
Preview
| Coordinates | 4514954.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C20 H18 Br N3 O5 |
|---|---|
| Calculated formula | C20 H18 Br N3 O5 |
| 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 | 10.694 ± 0.0002 Å |
| b | 10.6945 ± 0.0003 Å |
| c | 18.4813 ± 0.0004 Å |
| α | 104.658 ± 0.0006° |
| β | 95.9501 ± 0.0006° |
| γ | 99.2596 ± 0.0007° |
| Cell volume | 1995.01 ± 0.08 Å3 |
| Cell temperature | 200 ± 2 K |
| Ambient diffraction temperature | 200 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0462 |
| Residual factor for significantly intense reflections | 0.0435 |
| Weighted residual factors for significantly intense reflections | 0.115 |
| Weighted residual factors for all reflections included in the refinement | 0.1182 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.039 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| 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. |
4514954.cif |
| 220120 | 2019-10-28 | cif/ Adding structures of 4514954 via cif-deposit CGI script. |
4514954.cif |
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Users of the data should acknowledge the original authors of the
structural data.