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Information card for entry 4109367
Preview
| Coordinates | 4109367.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C22 H22 Br N3 O |
|---|---|
| Calculated formula | C22 H22 Br N3 O |
| SMILES | Brc1ccc([C@@](O)(Cn2nnc(c2)c2ccccc2)[C@H]2CCCC=C2)cc1.Brc1ccc([C@](O)(Cn2nnc(c2)c2ccccc2)[C@@H]2CCCC=C2)cc1 |
| Title of publication | Highly Diastereoselective Synthesis of Homoallylic Alcohols Bearing Adjacent Quaternary Centers Using Substituted Allylic Zinc Reagents |
| Authors of publication | Hongjun Ren; Guillaume Dunet; Peter Mayer; Paul Knochel |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2007 |
| Journal volume | 129 |
| Pages of publication | 5376 - 5377 |
| a | 14.4586 ± 0.0004 Å |
| b | 20.9241 ± 0.001 Å |
| c | 13.0389 ± 0.0005 Å |
| α | 90° |
| β | 91.641 ± 0.002° |
| γ | 90° |
| Cell volume | 3943.1 ± 0.3 Å3 |
| Cell temperature | 200 ± 2 K |
| Ambient diffraction temperature | 200 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0738 |
| Residual factor for significantly intense reflections | 0.0406 |
| Weighted residual factors for significantly intense reflections | 0.0752 |
| Weighted residual factors for all reflections included in the refinement | 0.0863 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.035 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301832 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/10/ Each referenced PubChem compound corresponds to the full crystal structure. |
4109367.cif |
| 178839 | 2016-03-21 | cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/93. |
4109367.cif |
| 120076 | 2014-07-11 | Adding DOIs to range 4/10 structures. | 4109367.cif |
| 58133 | 2012-05-25 | cif/ Adding structures of 4109367 via cif-deposit CGI script. |
4109367.cif |
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Users of the data should acknowledge the original authors of the
structural data.