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Information card for entry 4123414
Preview
| Coordinates | 4123414.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C23 H20 Br Cl N2 O7 S |
|---|---|
| Calculated formula | C23 H20 Br Cl N2 O7 S |
| SMILES | S(=O)(=O)(OC[C@@H](CCc1c(N(=O)=O)cc(N(=O)=O)cc1)Cc1ccc(Cl)cc1)c1ccc(Br)cc1 |
| Title of publication | Organocatalytic enantioselective direct additions of aldehydes to 4-vinylpyridines and electron-deficient vinylarenes and their synthetic applications. |
| Authors of publication | Wang, Sinan; Li, Xiangmin; Liu, Hongwei; Xu, Li; Zhuang, Jinchen; Li, Jian; Li, Hao; Wang, Wei |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2015 |
| Journal volume | 137 |
| Journal issue | 6 |
| Pages of publication | 2303 - 2310 |
| a | 8.2161 ± 0.0016 Å |
| b | 8.7777 ± 0.0018 Å |
| c | 17.239 ± 0.003 Å |
| α | 90° |
| β | 92.12 ± 0.03° |
| γ | 90° |
| Cell volume | 1242.4 ± 0.4 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 7 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0272 |
| Residual factor for significantly intense reflections | 0.0267 |
| Weighted residual factors for significantly intense reflections | 0.0711 |
| Weighted residual factors for all reflections included in the refinement | 0.0716 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.035 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179036 (current) | 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 4/12/34. |
4123414.cif |
| 132891 | 2015-03-04 | cif/ Updating files of 4123414, 4123415 Original log message: Adding full bibliography for 4123414--4123415.cif. |
4123414.cif |
| 131286 | 2015-02-07 | cif/ Adding structures of 4123414 via cif-deposit CGI script. |
4123414.cif |
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Users of the data should acknowledge the original authors of the
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