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Information card for entry 1566954
Preview
| Coordinates | 1566954.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C8 H5 F3 N2 O6 |
|---|---|
| Calculated formula | C8 H5 F3 N2 O6 |
| SMILES | C(O)(O)(C(F)(F)F)c1cc(cc(c1)N(=O)=O)N(=O)=O |
| Title of publication | Dynamic kinetic resolution of transient hemiketals: a strategy for the desymmetrisation of prochiral oxetanols |
| Authors of publication | Sandvoß, Alexander; Maag, Henning; Daniliuc, Constantin G.; Schollmeyer, Dieter; Wahl, Johannes M. |
| Journal of publication | Chemical Science |
| Year of publication | 2022 |
| a | 6.1503 ± 0.0001 Å |
| b | 12.5829 ± 0.0003 Å |
| c | 13.1818 ± 0.0003 Å |
| α | 90° |
| β | 93.683 ± 0.001° |
| γ | 90° |
| Cell volume | 1018.01 ± 0.04 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0311 |
| Residual factor for significantly intense reflections | 0.0302 |
| Weighted residual factors for significantly intense reflections | 0.0746 |
| Weighted residual factors for all reflections included in the refinement | 0.0753 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.089 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 275346 (current) | 2022-05-12 | cif/ Adding structures of 1566954, 1566955, 1566956 via cif-deposit CGI script. |
1566954.cif |
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Users of the data should acknowledge the original authors of the
structural data.