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Information card for entry 4113954
Preview
| Coordinates | 4113954.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C38 H60 F12 N4 Ni2 O16 S4 |
|---|---|
| Calculated formula | C38 H60 F12 N4 Ni2 O16 S4 |
| SMILES | [Ni]12(OS(=O)(=O)C(F)(F)F)([N]3[C@H](COC=3C(C3OC[C@@H]([N]1=3)C(C)(C)C)(C)C)C(C)(C)C)OS(=[O][Ni]1([N]3=C(OC[C@@H]3C(C)(C)C)C(C3=[N]1[C@@H](C(C)(C)C)CO3)(C)C)(OS(=O)(=O)C(F)(F)F)OS(=[O]2)(=O)C(F)(F)F)(=O)C(F)(F)F |
| Title of publication | Ni(II) Bis(oxazoline)-Catalyzed Enantioselective Syn Aldol Reactions of N-Propionylthiazolidinethiones in the Presence of Silyl Triflates |
| Authors of publication | David A. Evans; C. Wade Downey; Jed L. Hubbs |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2003 |
| Journal volume | 125 |
| Pages of publication | 8706 - 8707 |
| a | 9.5084 ± 0.0013 Å |
| b | 11.7595 ± 0.0016 Å |
| c | 24.704 ± 0.004 Å |
| α | 90° |
| β | 95.202 ± 0.003° |
| γ | 90° |
| Cell volume | 2750.9 ± 0.7 Å3 |
| Cell temperature | 193 ± 2 K |
| Ambient diffraction temperature | 193 ± 2 K |
| Number of distinct elements | 7 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0404 |
| Residual factor for significantly intense reflections | 0.0347 |
| Weighted residual factors for significantly intense reflections | 0.0776 |
| Weighted residual factors for all reflections included in the refinement | 0.0829 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.003 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301833 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/11/ Each referenced PubChem compound corresponds to the full crystal structure. |
4113954.cif |
| 178910 | 2016-03-22 | cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/39. |
4113954.cif |
| 176810 | 2016-02-21 | cif/4 Fixing Z values and formulae |
4113954.cif |
| 120077 | 2014-07-12 | Adding DOIs to range 4/11 structures. | 4113954.cif |
| 67230 | 2012-09-20 | cif/ Adding structures of 4113954 via cif-deposit CGI script. |
4113954.cif |
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Users of the data should acknowledge the original authors of the
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