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Information card for entry 4513385
Preview
| Coordinates | 4513385.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | (/l,R,R,SN-/l,R,R,SN)-1B |
|---|---|
| Formula | C65 H61 Cl3 N4 O6 Ti2 |
| Calculated formula | C65 H61 Cl3 N4 O6 Ti2 |
| SMILES | [Ti]1234(O[Ti]567(O1)Oc1c(C=[N]7[C@@H]7CCCC[C@H]7[NH]5Cc5cccc(c5O6)c5ccccc5)cccc1c1ccccc1)Oc1c(C=[N]2[C@@H]2CCCC[C@H]2[NH]4Cc2cccc(c2O3)c2ccccc2)cccc1c1ccccc1.C(Cl)(Cl)Cl |
| Title of publication | Isoinversion Behavior in the Enantioselective Oxidations of Pyridylmethylthiobenzimidazoles to Chiral Proton Pump Inhibitors on Titanium Salalen Complexes |
| Authors of publication | Talsi, Evgenii P.; Rybalova, Tatyana V.; Bryliakov, Konstantin P. |
| Journal of publication | ACS Catalysis |
| Year of publication | 2015 |
| Journal volume | 5 |
| Journal issue | 8 |
| Pages of publication | 4673 |
| a | 11.5315 ± 0.0009 Å |
| b | 19.176 ± 0.0015 Å |
| c | 13.4627 ± 0.0011 Å |
| α | 90° |
| β | 98.481 ± 0.003° |
| γ | 90° |
| Cell volume | 2944.4 ± 0.4 Å3 |
| Cell temperature | 200 ± 2 K |
| Ambient diffraction temperature | 200 ± 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 | 0.1222 |
| Residual factor for significantly intense reflections | 0.0657 |
| Weighted residual factors for significantly intense reflections | 0.1565 |
| Weighted residual factors for all reflections included in the refinement | 0.2103 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.099 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176428 (current) | 2016-02-13 | Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively. |
4513385.cif |
| 154539 | 2015-09-05 | cif/ Updating files of 4513383, 4513384, 4513385, 4513386, 4513387 Original log message: Adding full bibliography for 4513383--4513387.cif. |
4513385.cif |
| 143576 | 2015-07-11 | cif/ Adding structures of 4513385 via cif-deposit CGI script. |
4513385.cif |
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Users of the data should acknowledge the original authors of the
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