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Information card for entry 4030589
Preview
| Coordinates | 4030589.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C44 H40 Br N O6 S |
|---|---|
| Calculated formula | C44 H40 Br N O6 S |
| SMILES | Brc1ccc([C@H]([C@@H]2c3ccccc3[C@@H]3[C@H]2C(=O)OC(=C3)c2ccccc2)/C=C(\NS(=O)(=O)c2ccc(cc2)C)c2ccccc2)cc1.Brc1ccc([C@@H]([C@H]2c3ccccc3[C@H]3[C@@H]2C(=O)OC(=C3)c2ccccc2)/C=C(NS(=O)(=O)c2ccc(cc2)C)/c2ccccc2)cc1.O=C(OCC)C.O=C(OCC)C |
| Title of publication | N-Heterocyclic Carbene-Catalyzed Diastereoselective and Enantioselective Reaction of 2-Aroylvinylcinnamaldehydes with α,β-Unsaturated Imines: Complete Control and Switch of Diastereoselectivity by N-Substituents of Catalysts. |
| Authors of publication | Wang, Zi-Tian; Zhao, Yuan; Wang, Zhan-Yong; Cheng, Ying |
| Journal of publication | The Journal of organic chemistry |
| Year of publication | 2015 |
| Journal volume | 80 |
| Journal issue | 3 |
| Pages of publication | 1727 - 1734 |
| a | 13.021 ± 0.0013 Å |
| b | 13.5047 ± 0.0014 Å |
| c | 22.336 ± 0.002 Å |
| α | 95.904 ± 0.009° |
| β | 103.415 ± 0.006° |
| γ | 92.267 ± 0.004° |
| Cell volume | 3792.1 ± 0.7 Å3 |
| Cell temperature | 113 ± 2 K |
| Ambient diffraction temperature | 113 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0713 |
| Residual factor for significantly intense reflections | 0.0518 |
| Weighted residual factors for significantly intense reflections | 0.1234 |
| Weighted residual factors for all reflections included in the refinement | 0.137 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.055 |
| Diffraction radiation wavelength | 0.71075 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178484 (current) | 2016-03-21 | cif/4/03/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/03/05. |
4030589.cif |
| 132944 | 2015-03-04 | cif/ Updating files of 4030588, 4030589 Original log message: Adding full bibliography for 4030588--4030589.cif. |
4030589.cif |
| 130765 | 2015-02-04 | cif/ Adding structures of 4030589 via cif-deposit CGI script. |
4030589.cif |
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