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Information card for entry 1504309
Preview
| Coordinates | 1504309.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C27 H27 Br3 N2 O6 S2 |
|---|---|
| Calculated formula | C27 H27 Br3 N2 O6 S2 |
| SMILES | BrC(Br)([C@@H](NS(=O)(=O)c1ccc(cc1)C)[C@H](Br)/C(=N\S(=O)(=O)c1ccc(cc1)C)OCC)C(=O)c1ccccc1.BrC(Br)([C@H](NS(=O)(=O)c1ccc(cc1)C)[C@@H](Br)/C(=N\S(=O)(=O)c1ccc(cc1)C)OCC)C(=O)c1ccccc1 |
| Title of publication | Unexpected multiple electrophilic addition reaction of (Z)-alk-2-en-4-ynoates with N,N-dibromo-p-toluenesulfonamide (TsNBr(2)): a highly diastereoselective synthesis of densely functionalized aziridines. |
| Authors of publication | Shen, Ruwei; Huang, Xian |
| Journal of publication | Organic letters |
| Year of publication | 2009 |
| Journal volume | 11 |
| Journal issue | 24 |
| Pages of publication | 5698 - 5701 |
| a | 7.7972 ± 0.0017 Å |
| b | 17.906 ± 0.004 Å |
| c | 22.658 ± 0.005 Å |
| α | 90° |
| β | 94.622 ± 0.004° |
| γ | 90° |
| Cell volume | 3153.1 ± 1.2 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.1455 |
| Residual factor for significantly intense reflections | 0.0701 |
| Weighted residual factors for significantly intense reflections | 0.1611 |
| Weighted residual factors for all reflections included in the refinement | 0.1756 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.89 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301775 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/50 Each referenced PubChem compound corresponds to the full crystal structure. |
1504309.cif |
| 176729 | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1504309.cif |
| 91932 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs. |
1504309.cif |
| 39594 | 2012-03-07 | ../uploads/cif-deposit/cod/cif Adding structures of 1504309 via cif-deposit CGI script. |
1504309.cif |
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