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Information card for entry 1566956
Preview
| Coordinates | 1566956.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C15 H12 F3 N O4 |
|---|---|
| Calculated formula | C15 H12 F3 N O4 |
| SMILES | C(OCc1ccccc1)(O)(C(F)(F)F)c1ccc(cc1)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 | 13.5889 ± 0.0003 Å |
| b | 9.9317 ± 0.0002 Å |
| c | 20.9678 ± 0.0004 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2829.83 ± 0.1 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 61 |
| Hermann-Mauguin space group symbol | P b c a |
| Hall space group symbol | -P 2ac 2ab |
| Residual factor for all reflections | 0.0382 |
| Residual factor for significantly intense reflections | 0.0338 |
| Weighted residual factors for significantly intense reflections | 0.0801 |
| Weighted residual factors for all reflections included in the refinement | 0.0827 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.044 |
| 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. |
1566956.cif |
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Users of the data should acknowledge the original authors of the
structural data.