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Information card for entry 4038331
Preview
| Coordinates | 4038331.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C8 H11 N O2 S |
|---|---|
| Calculated formula | C8 H11 N O2 S |
| Title of publication | Chiral Vanadyl(V) Complexes Enable Efficient Asymmetric Reduction of β-Ketoamides: Application toward (<i>S</i>)-Duloxetine. |
| Authors of publication | Chen, Chien-Tien; Maity, Nabin Ch; Agarwal, Rachit; Lai, Chien-Fu; Liao, Yiya; Yu, Wei-Ru |
| Journal of publication | The Journal of organic chemistry |
| Year of publication | 2020 |
| a | 7.1326 ± 0.0009 Å |
| b | 15.291 ± 0.002 Å |
| c | 8.2001 ± 0.0012 Å |
| α | 90° |
| β | 99.936 ± 0.004° |
| γ | 90° |
| Cell volume | 880.9 ± 0.2 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 | 0.0351 |
| Residual factor for significantly intense reflections | 0.0325 |
| Weighted residual factors for significantly intense reflections | 0.0875 |
| Weighted residual factors for all reflections included in the refinement | 0.0896 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.077 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 251821 (current) | 2020-05-06 | cif/ Adding structures of 4038331 via cif-deposit CGI script. |
4038331.cif |
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