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Information card for entry 4031771
Preview
| Coordinates | 4031771.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C19 H16 Br2 N2 O3 S |
|---|---|
| Calculated formula | C19 H16 Br2 N2 O3 S |
| SMILES | Brc1c2c(n3c1C(=O)N(S(=O)(=O)c1ccc(cc1)C)[C@@H](C3)CBr)cccc2 |
| Title of publication | An unexpected Bromolactamization of Olefinic Amides Using a Three-Component Co-catalyst System. |
| Authors of publication | Cheng, Yi An; Yu, Wesley Zongrong; Yeung, Ying-Yeung |
| Journal of publication | The Journal of organic chemistry |
| Year of publication | 2016 |
| Journal volume | 81 |
| Journal issue | 2 |
| Pages of publication | 545 - 552 |
| a | 8.912 ± 0.0008 Å |
| b | 5.8904 ± 0.0006 Å |
| c | 18.4113 ± 0.0016 Å |
| α | 90° |
| β | 102.422 ± 0.003° |
| γ | 90° |
| Cell volume | 943.88 ± 0.15 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.024 |
| Residual factor for significantly intense reflections | 0.0203 |
| Weighted residual factors for significantly intense reflections | 0.0385 |
| Weighted residual factors for all reflections included in the refinement | 0.0393 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.035 |
| 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. |
4031771.cif |
| 175795 | 2016-02-04 | cif/ Updating files of 4031771, 4031772 Original log message: Adding full bibliography for 4031771--4031772.cif. |
4031771.cif |
| 171758 | 2015-12-30 | cif/ Adding structures of 4031771 via cif-deposit CGI script. |
4031771.cif |
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Users of the data should acknowledge the original authors of the
structural data.