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Information card for entry 7112437
Preview
| Coordinates | 7112437.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C30 H30 N2 O |
|---|---|
| Calculated formula | C30 H30 N2 O |
| SMILES | OC[C@H]1[C@H](N(c2ccccc2)[C@H](c2ccccc2)C[C@@H]1Nc1ccccc1)c1ccccc1.OC[C@H]1[C@H](Nc2ccccc2)C[C@@H](N(c2ccccc2)[C@H]1c1ccccc1)c1ccccc1 |
| 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 | 7.9799 ± 0.0005 Å |
| b | 8.7756 ± 0.0007 Å |
| c | 17.288 ± 0.002 Å |
| α | 87.612 ± 0.01° |
| β | 85.963 ± 0.009° |
| γ | 78.796 ± 0.006° |
| Cell volume | 1184.15 ± 0.18 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 1 |
| Hermann-Mauguin space group symbol | P 1 |
| Hall space group symbol | P 1 |
| Residual factor for all reflections | 0.1374 |
| Residual factor for significantly intense reflections | 0.1109 |
| Weighted residual factors for significantly intense reflections | 0.2762 |
| Weighted residual factors for all reflections included in the refinement | 0.3099 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.115 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Duplicate of | 7108841 |
| 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. |
7112437.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. |
7112437.cif |
| 110084 | 2014-04-18 | cif/ Adding structures of 7112436, 7112437 via cif-deposit CGI script. |
7112437.cif |
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Users of the data should acknowledge the original authors of the
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