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Information card for entry 4036499
Preview
| Coordinates | 4036499.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C13 H12 Br N O3 |
|---|---|
| Calculated formula | C13 H12 Br N O3 |
| SMILES | Brc1cc2[C@@]3(OC(=O)C[C@H]3C)C(=O)N(c2cc1)C |
| Title of publication | Organocatalytic Asymmetric Michael/Cyclization Cascade Reactions of 3-Hydroxyoxindoles/3-Aminooxindoles with α,β-Unsaturated Acyl Phosphonates for the Construction of Spirocyclic Oxindole-γ-lactones/lactams. |
| Authors of publication | Chen, Lin; Wu, Zhi-Jun; Zhang, Ming-Liang; Yue, Deng-Feng; Zhang, Xiao-Mei; Xu, Xiao-Ying; Yuan, Wei-Cheng |
| Journal of publication | The Journal of organic chemistry |
| Year of publication | 2015 |
| Journal volume | 80 |
| Journal issue | 24 |
| Pages of publication | 12668 - 12675 |
| a | 9.5256 ± 0.0007 Å |
| b | 9.8263 ± 0.001 Å |
| c | 14.0527 ± 0.0011 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1315.35 ± 0.19 Å3 |
| Cell temperature | 290 ± 2 K |
| Ambient diffraction temperature | 290 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.1078 |
| Residual factor for significantly intense reflections | 0.059 |
| Weighted residual factors for significantly intense reflections | 0.1325 |
| Weighted residual factors for all reflections included in the refinement | 0.1715 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.083 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301828 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/03/ Each referenced PubChem compound corresponds to the full crystal structure. |
4036499.cif |
| 234778 | 2019-11-23 | cif/ Adding structures of 4036499 via cif-deposit CGI script. |
4036499.cif |
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Users of the data should acknowledge the original authors of the
structural data.