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Information card for entry 4121187
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| Coordinates | 4121187.cif |
|---|---|
| Structure factors | 4121187.hkl |
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C19 H21 Br O2 |
|---|---|
| Calculated formula | C19 H21 Br O2 |
| SMILES | Brc1ccc([C@H](C=C)[C@@](CO)([C@H](O)c2ccccc2)C)cc1 |
| Title of publication | Enantio-, Diastereo-, and Regioselective Iridium-Catalyzed Asymmetric Allylic Alkylation of Acyclic β-Ketoesters |
| Authors of publication | Wen-Bo Liu; Corey M. Reeves; Brian M. Stoltz |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2013 |
| Journal volume | 135 |
| Pages of publication | 17298 - 17301 |
| a | 11.871 ± 0.003 Å |
| b | 13.179 ± 0.003 Å |
| c | 21.761 ± 0.005 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 3404.5 ± 1.4 Å3 |
| Cell temperature | 100 K |
| Ambient diffraction temperature | 100 K |
| Number of distinct elements | 4 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0967 |
| Residual factor for significantly intense reflections | 0.0549 |
| Weighted residual factors for significantly intense reflections | 0.1052 |
| Weighted residual factors for all reflections included in the refinement | 0.1137 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.307 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| 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. |
4121187.cif 4121187.hkl |
| 181930 | 2016-04-07 | hkl/4/ (antanas@echidna.ibt.lt) Adding svn headers to multiple entries in subrange 4/12. |
4121187.cif 4121187.hkl |
| 180708 | 2016-04-02 | hkl/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4. |
4121187.cif 4121187.hkl |
| 179013 | 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 4/12/11. |
4121187.cif 4121187.hkl |
| 107364 | 2014-03-18 | cif/ hkl/ Adding structures of 4121187 via cif-deposit CGI script. |
4121187.cif 4121187.hkl |
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Users of the data should acknowledge the original authors of the
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