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Information card for entry 1514217
Preview
| Coordinates | 1514217.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | BL-07-23 |
|---|---|
| Formula | C16 H14 Br N S |
| Calculated formula | C16 H14 Br N S |
| SMILES | Br[C@@H]([C@H]1CSC(=N1)c1ccccc1)c1ccccc1.Br[C@H]([C@@H]1CSC(=N1)c1ccccc1)c1ccccc1 |
| Title of publication | Synthesis of thiazolines by copper catalyzed aminobromination of thiohydroximic acids. |
| Authors of publication | Lemercier, Bérénice C; Pierce, Joshua G |
| Journal of publication | Organic letters |
| Year of publication | 2014 |
| Journal volume | 16 |
| Journal issue | 7 |
| Pages of publication | 2074 - 2076 |
| a | 20.1806 ± 0.0005 Å |
| b | 9.8469 ± 0.0002 Å |
| c | 16.1504 ± 0.0004 Å |
| α | 90° |
| β | 116.648 ± 0.001° |
| γ | 90° |
| Cell volume | 2868.45 ± 0.12 Å3 |
| Cell temperature | 110 ± 2 K |
| Ambient diffraction temperature | 110 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0347 |
| Residual factor for significantly intense reflections | 0.025 |
| Weighted residual factors for significantly intense reflections | 0.0593 |
| Weighted residual factors for all reflections included in the refinement | 0.0621 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.054 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301776 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/51 Each referenced PubChem compound corresponds to the full crystal structure. |
1514217.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. |
1514217.cif |
| 110604 | 2014-04-19 | cif/ Updating files of 1514217 Original log message: Adding full bibliography for ./tmp-cod-update-bibliographies-8800/cifs/1514217.cif. |
1514217.cif |
| 108717 | 2014-04-02 | cif/ Adding structures of 1514217 via cif-deposit CGI script. |
1514217.cif |
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Users of the data should acknowledge the original authors of the
structural data.