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Information card for entry 7112436
Preview
| Coordinates | 7112436.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C34 H32 N4 O6 |
|---|---|
| Calculated formula | C34 H32 N4 O6 |
| SMILES | O=C(OC(C)(C)C)C1=C(Nc2ccccc2)C[C@H](N([C@@H]1c1ccc(N(=O)=O)cc1)c1ccccc1)c1ccc(N(=O)=O)cc1 |
| Title of publication | Organocatalytic asymmetric multicomponent reactions of aromatic aldehydes and anilines with β-ketoesters: facile and atom-economical access to chiral tetrahydropyridines |
| Authors of publication | Li, Xuejian; Zhao, Yanyan; Qu, Haijun; Mao, Zhenjun; Lin, Xufeng |
| Journal of publication | Chemical Communications (Cambridge, United Kingdom) |
| Year of publication | 2013 |
| Journal volume | 49 |
| Journal issue | 14 |
| Pages of publication | 1401 - 1403 |
| a | 11.5684 ± 0.0002 Å |
| b | 10.3734 ± 0.00015 Å |
| c | 13.8042 ± 0.0003 Å |
| α | 90° |
| β | 113.134 ± 0.002° |
| γ | 90° |
| Cell volume | 1523.35 ± 0.05 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0406 |
| Residual factor for significantly intense reflections | 0.0364 |
| Weighted residual factors for significantly intense reflections | 0.0937 |
| Weighted residual factors for all reflections included in the refinement | 0.0983 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.051 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Duplicate of | 7108840 |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 210831 (current) | 2018-09-11 | cif/7/ Updating bibliography in entries 7108840-7108841, 7112436-7112437. Marking entries 7112436-7112437 as duplicates of entries 7108840-7108841. |
7112436.cif |
| 180238 | 2016-03-26 | cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/24. |
7112436.cif |
| 110084 | 2014-04-18 | cif/ Adding structures of 7112436, 7112437 via cif-deposit CGI script. |
7112436.cif |
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Users of the data should acknowledge the original authors of the
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