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Information card for entry 2238861
Preview
| Coordinates | 2238861.cif |
|---|---|
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | (-)-(<i>S</i>)-<i>N</i>-Benzyl-2-[(<i>R</i>)-6-fluorochroman-2-yl]-2-hydroxyethanaminium bromide |
|---|---|
| Formula | C18 H21 Br F N O2 |
| Calculated formula | C18 H21 Br F N O2 |
| SMILES | c1(ccc2c(c1)CC[C@H]([C@H](C[NH2+]Cc1ccccc1)O)O2)F.[Br-] |
| Title of publication | A triclinic polymorph of ({-})-(<i>S</i>)-<i>N</i>-benzyl-2-[(<i>R</i>)-6-fluorochroman-2-yl]-2-hydroxyethanaminium bromide |
| Authors of publication | Rousselin, Yoann; Laureano, Hugo; Clavel, Alexandre |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 12 |
| Pages of publication | o1794 - o1795 |
| a | 4.9248 ± 0.0002 Å |
| b | 5.5117 ± 0.0002 Å |
| c | 16.3894 ± 0.0007 Å |
| α | 83.721 ± 0.002° |
| β | 89.038 ± 0.002° |
| γ | 86.765 ± 0.002° |
| Cell volume | 441.48 ± 0.03 Å3 |
| Cell temperature | 115 K |
| Ambient diffraction temperature | 115 K |
| Number of distinct elements | 6 |
| Space group number | 1 |
| Hermann-Mauguin space group symbol | P 1 |
| Hall space group symbol | P 1 |
| Residual factor for all reflections | 0.021 |
| Residual factor for significantly intense reflections | 0.0209 |
| Weighted residual factors for significantly intense reflections | 0.0522 |
| Weighted residual factors for all reflections included in the refinement | 0.0523 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.114 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα~1~ |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301806 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/23 Each referenced PubChem compound corresponds to the full crystal structure. |
2238861.cif |
| 176798 | 2016-02-21 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23. |
2238861.cif |
| 92155 | 2014-01-12 | cif/ Adding structures of 2238861 via cif-deposit CGI script. |
2238861.cif |
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Users of the data should acknowledge the original authors of the
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