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Information card for entry 4121527
Preview
| Coordinates | 4121527.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C20 H23 Br N2 O |
|---|---|
| Calculated formula | C20 H23 Br N2 O |
| SMILES | Brc1c([C@@H]([C@H](N(C)C)C(=O)NCc2ccccc2)C=C)cccc1 |
| Title of publication | An isothiourea-catalyzed asymmetric [2,3]-rearrangement of allylic ammonium ylides. |
| Authors of publication | West, Thomas H.; Daniels, David S. B.; Slawin, Alexandra M. Z.; Smith, Andrew D. |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2014 |
| Journal volume | 136 |
| Journal issue | 12 |
| Pages of publication | 4476 - 4479 |
| a | 8.0386 ± 0.0016 Å |
| b | 9.6277 ± 0.0019 Å |
| c | 24.585 ± 0.005 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1902.7 ± 0.7 Å3 |
| Cell temperature | 93 K |
| Ambient diffraction temperature | 93 K |
| Number of distinct elements | 5 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for significantly intense reflections | 0.0257 |
| Weighted residual factors for all reflections included in the refinement | 0.0623 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.867 |
| Diffraction radiation wavelength | 0.71075 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301834 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/12/ Each referenced PubChem compound corresponds to the full crystal structure. |
4121527.cif |
| 179017 | 2016-03-22 | cif/4/12/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/12/15. |
4121527.cif |
| 108220 | 2014-03-29 | cif/ Adding structures of 4121527 via cif-deposit CGI script. |
4121527.cif |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.