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Information card for entry 1506933
Preview
| Coordinates | 1506933.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider; PubChem |
| Formula | C25 H22 Cl2 N2 O5 S |
|---|---|
| Calculated formula | C25 H22 Cl2 N2 O5 S |
| SMILES | [C@@H]([C@@H](c1ccccc1Cl)Cl)(C(=O)N1[C@H](COC1=O)c1ccccc1)NS(=O)(=O)c1ccc(cc1)C |
| Title of publication | Ionic liquid media resulted in the first asymmetric aminohalogenation reaction of alkenes. |
| Authors of publication | Xu, Xin; Kotti, S. R. S. Saibabu; Liu, Junying; Cannon, John F.; Headley, Allan D.; Li, Guigen |
| Journal of publication | Organic letters |
| Year of publication | 2004 |
| Journal volume | 6 |
| Journal issue | 26 |
| Pages of publication | 4881 - 4884 |
| a | 6.3777 ± 0.001 Å |
| b | 14.081 ± 0.0018 Å |
| c | 14.2429 ± 0.0015 Å |
| α | 90° |
| β | 97.89 ± 0.014° |
| γ | 90° |
| Cell volume | 1267 ± 0.3 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 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 | 0.0723 |
| Residual factor for significantly intense reflections | 0.0513 |
| Weighted residual factors for significantly intense reflections | 0.1161 |
| Weighted residual factors for all reflections included in the refinement | 0.1318 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.036 |
| 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. |
1506933.cif |
| 201954 | 2017-10-13 | cif/ Marking COD entries in range 1 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
1506933.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. |
1506933.cif |
| 120071 | 2014-07-11 | Adding DOIs to range 1 structures. | 1506933.cif |
| 51555 | 2012-04-07 | ../uploads/cif-deposit/cod/cif Adding structures of 1506933 via cif-deposit CGI script. |
1506933.cif |
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Users of the data should acknowledge the original authors of the
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