Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4077513
Preview
| Coordinates | 4077513.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | bis[(m-1,2:5,6-di-O-isopropylidene-D-mannitolate)bis(2-propoxo)titanium(IV)] |
|---|---|
| Formula | C36 H68 O16 Ti2 |
| Calculated formula | C36 H66 O16 Ti2 |
| SMILES | [Ti]23([O]1[Ti](O[C@H]([C@@H]5OC(OC5)(C)C)[C@H]1[C@@H]1OC(OC1)(C)C)([O]3[C@@H]([C@H](O2)[C@@H]1OC(OC1)(C)C)[C@@H]1OC(OC1)(C)C)(OC(C)C)OC(C)C)(OC(C)C)OC(C)C |
| Title of publication | Enantioselective Addition of Diethylzinc to Aldehydes Catalyzed by Titanium(IV) Complexes of Diol Derivatives ofd-Mannitol and the Spectroscopic Study of the Catalytic System |
| Authors of publication | You, Jing-Song; Shao, Ming-Yuan; Gau, Han-Mou |
| Journal of publication | Organometallics |
| Year of publication | 2000 |
| Journal volume | 19 |
| Journal issue | 17 |
| Pages of publication | 3368 |
| a | 9.6698 ± 0.0013 Å |
| b | 24.129 ± 0.003 Å |
| c | 10.2718 ± 0.0014 Å |
| α | 90° |
| β | 90.724 ± 0.002° |
| γ | 90° |
| Cell volume | 2396.5 ± 0.5 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 | 0.0776 |
| Residual factor for significantly intense reflections | 0.048 |
| Weighted residual factors for significantly intense reflections | 0.1111 |
| Weighted residual factors for all reflections included in the refinement | 0.1236 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.094 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178664 (current) | 2016-03-21 | cif/4/07/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/07/75. |
4077513.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4077513.cif |
| 54604 | 2012-04-28 | cif/ Adding structures of 4077513 via cif-deposit CGI script. |
4077513.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.