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Information card for entry 7150576
Preview
| Coordinates | 7150576.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C15 H21 Br Cl N |
|---|---|
| Calculated formula | C15 H21 Br Cl N |
| SMILES | [C@@H]12CCCC[C@]1(Br)CC[NH+]2Cc1ccccc1.[Cl-].[C@H]12CCCC[C@@]1(Br)CC[NH+]2Cc1ccccc1.[Cl-] |
| Title of publication | Studies concerning the electrophilic amino-alkene cyclisation for the synthesis of bicyclic amines |
| Authors of publication | Klein, Johannes E. M. N.; Müller-Bunz, Helge; Evans, Paul |
| Journal of publication | Organic & Biomolecular Chemistry |
| Year of publication | 2009 |
| Journal volume | 7 |
| Journal issue | 5 |
| Pages of publication | 986 - 995 |
| a | 26.387 ± 0.005 Å |
| b | 6.8937 ± 0.0012 Å |
| c | 19.161 ± 0.003 Å |
| α | 90° |
| β | 122.455 ± 0.003° |
| γ | 90° |
| Cell volume | 2941.1 ± 0.9 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 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 | 0.0297 |
| Residual factor for significantly intense reflections | 0.0267 |
| Weighted residual factors for significantly intense reflections | 0.0686 |
| Weighted residual factors for all reflections included in the refinement | 0.07 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.072 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301861 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/15/ Each referenced PubChem compound corresponds to the full crystal structure. |
7150576.cif |
| 176453 | 2016-02-16 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 7. |
7150576.cif |
| 120443 | 2014-07-15 | Adding 17924 DOIs guessed from source file names. | 7150576.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7150576.cif |
| 1167 | 2010-05-13 | cif/ Adding data from the rest of 2009 RSC journals, Inorg-Chem-2008 and Chem-Comm-2010_18-19. |
7150576.cif |
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