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Information card for entry 4110067
Preview
| Coordinates | 4110067.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C17 H18 Br N O2 S |
|---|---|
| Calculated formula | C17 H18 Br N O2 S |
| SMILES | Brc1ccc(S(=O)(=O)N[C@H](c2ccccc2)C(=C\C)\C)cc1 |
| Title of publication | Enantioselective Iridium-Catalyzed Imine Vinylation: Optically Enriched Allylic Amines via Alkyne-Imine Reductive Coupling Mediated by Hydrogen |
| Authors of publication | Ming-Yu Ngai; Andriy Barchuk; Michael J. Krische |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2007 |
| Journal volume | 129 |
| Pages of publication | 12644 - 12645 |
| a | 10.3477 ± 0.0004 Å |
| b | 9.7315 ± 0.0004 Å |
| c | 17.1742 ± 0.0009 Å |
| α | 90° |
| β | 96.03 ± 0.002° |
| γ | 90° |
| Cell volume | 1719.85 ± 0.13 Å3 |
| Cell temperature | 153 ± 2 K |
| Ambient diffraction temperature | 153 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.09 |
| Residual factor for significantly intense reflections | 0.0586 |
| Weighted residual factors for significantly intense reflections | 0.1153 |
| Weighted residual factors for all reflections included in the refinement | 0.1293 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.079 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178871 (current) | 2016-03-22 | cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/00. |
4110067.cif |
| 120077 | 2014-07-12 | Adding DOIs to range 4/11 structures. | 4110067.cif |
| 59221 | 2012-06-05 | cif/4/ Setting up the svn:keywords property on the recently moved CIFs, so that the file checked out under English locales do not contain high-bit-set characters. |
4110067.cif |
| 59116 | 2012-06-03 | smi/7 Adding SMILES for metal carbonyls. cif/4 Moving files wrongly appearing as 4/4xxyyzz.cif as 4/xx/yy/4xxyyzz.cif |
4110067.cif |
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Users of the data should acknowledge the original authors of the
structural data.