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Information card for entry 2241649
Preview
| Coordinates | 2241649.cif |
|---|---|
| Structure factors | 2241649.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | (1<i>S</i>*,2<i>R</i>*)-7-Benzyloxy-2-methyl-3-tosyl-2,3,4,5-tetrahydro-1<i>H</i>-3-benzazepin-1-ol |
|---|---|
| Formula | C25 H27 N O4 S |
| Calculated formula | C25 H27 N O4 S |
| SMILES | [C@H]1([C@H](N(CCc2cc(ccc12)OCc1ccccc1)S(=O)(=O)c1ccc(C)cc1)C)O.[C@@H]1([C@@H](N(CCc2cc(ccc12)OCc1ccccc1)S(=O)(=O)c1ccc(C)cc1)C)O |
| Title of publication | Crystal structure of (1<i>S</i>*,2<i>R</i>*)-7-benzyloxy-2-methyl-3-tosyl-2,3,4,5-tetrahydro-1<i>H</i>-3-benzazepin-1-ol: elucidation of the relative configuration of potent allosteric GluN2B selective NMDA receptor antagonists |
| Authors of publication | Tewes, Bastian; Frehland, Bastian; Fröhlich, Roland; Wünsch, Bernhard |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2016 |
| Journal volume | 72 |
| Journal issue | 5 |
| Pages of publication | 683 - 686 |
| a | 7.5071 ± 0.0002 Å |
| b | 23.6113 ± 0.0008 Å |
| c | 24.518 ± 0.0008 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 4345.9 ± 0.2 Å3 |
| Cell temperature | 223 ± 2 K |
| Ambient diffraction temperature | 223 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 61 |
| Hermann-Mauguin space group symbol | P b c a |
| Hall space group symbol | -P 2ac 2ab |
| Residual factor for all reflections | 0.0625 |
| Residual factor for significantly intense reflections | 0.0576 |
| Weighted residual factors for significantly intense reflections | 0.1467 |
| Weighted residual factors for all reflections included in the refinement | 0.1506 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.101 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301807 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/24 Each referenced PubChem compound corresponds to the full crystal structure. |
2241649.cif 2241649.hkl |
| 182291 | 2016-04-28 | cif/ hkl/ Adding structures of 2241649 via cif-deposit CGI script. |
2241649.cif 2241649.hkl |
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