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Information card for entry 1504308
Preview
| Coordinates | 1504308.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C20 H19 Br2 N O5 S |
|---|---|
| Calculated formula | C20 H19 Br2 N O5 S |
| SMILES | Br[C@]1(N(S(=O)(=O)c2ccc(cc2)C)[C@H]1[C@H](Br)C(=O)OCC)C(=O)c1ccccc1.Br[C@@]1(N(S(=O)(=O)c2ccc(cc2)C)[C@@H]1[C@@H](Br)C(=O)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 | 7.1285 ± 0.0011 Å |
| b | 11.5022 ± 0.0019 Å |
| c | 13.676 ± 0.002 Å |
| α | 98.695 ± 0.003° |
| β | 90.13 ± 0.003° |
| γ | 101.33 ± 0.003° |
| Cell volume | 1086.3 ± 0.3 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1141 |
| Residual factor for significantly intense reflections | 0.0855 |
| Weighted residual factors for significantly intense reflections | 0.2308 |
| Weighted residual factors for all reflections included in the refinement | 0.2467 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.004 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| 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. |
1504308.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. |
1504308.cif |
| 91932 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs. |
1504308.cif |
| 39593 | 2012-03-07 | ../uploads/cif-deposit/cod/cif Adding structures of 1504308 via cif-deposit CGI script. |
1504308.cif |
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