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Information card for entry 4513384
Preview
| Coordinates | 4513384.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | (R,R,SN-R,R,SN)-Ti-4A |
|---|---|
| Formula | C76 H78 N4 O11 Ti2 |
| Calculated formula | C76 H78 N4 O11 Ti2 |
| SMILES | [Ti]123(O[Ti]456(Oc7c(C=[N]5[C@@H]5CCCC[C@H]5[NH]6Cc5c(O4)c(cc(c5)C(=O)C)c4ccccc4)cc(cc7c4ccccc4)C(=O)C)OCC)(OCC)Oc4c(C=[N]2[C@@H]2CCCC[C@H]2[NH]3Cc2cc(cc(c2O1)c1ccccc1)C(=O)C)cc(cc4c1ccccc1)C(=O)C |
| 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 | 19.0457 ± 0.0003 Å |
| b | 19.0457 ± 0.0003 Å |
| c | 41.0671 ± 0.0011 Å |
| α | 90° |
| β | 90° |
| γ | 120° |
| Cell volume | 12900.9 ± 0.4 Å3 |
| Cell temperature | 200 ± 2 K |
| Ambient diffraction temperature | 200 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 152 |
| Hermann-Mauguin space group symbol | P 31 2 1 |
| Hall space group symbol | P 31 2" |
| Residual factor for all reflections | 0.1148 |
| Residual factor for significantly intense reflections | 0.0641 |
| Weighted residual factors for significantly intense reflections | 0.1676 |
| Weighted residual factors for all reflections included in the refinement | 0.1808 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.004 |
| 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. |
4513384.cif |
| 154539 | 2015-09-05 | cif/ Updating files of 4513383, 4513384, 4513385, 4513386, 4513387 Original log message: Adding full bibliography for 4513383--4513387.cif. |
4513384.cif |
| 143573 | 2015-07-11 | cif/ Adding structures of 4513384 via cif-deposit CGI script. |
4513384.cif |
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Users of the data should acknowledge the original authors of the
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