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Information card for entry 1567525
Preview
| Coordinates | 1567525.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C29 H45 N O8 S |
|---|---|
| Calculated formula | C29 H45 N O8 S |
| Title of publication | Enantioselective Synthesis of (-)-Tetrabenazine Via Continuous Crystallization-Induced Diastereomer Transformation |
| Authors of publication | Kukor, Andrew J.; Depner, Noah; Cai, Isabelle; Tucker, John; Culhane, Jeffrey C.; Hein, Jason E. |
| Journal of publication | Chemical Science |
| Year of publication | 2022 |
| a | 9.8124 ± 0.0007 Å |
| b | 10.5313 ± 0.0007 Å |
| c | 27.852 ± 0.002 Å |
| α | 90° |
| β | 90.936 ± 0.002° |
| γ | 90° |
| Cell volume | 2877.8 ± 0.3 Å3 |
| Cell temperature | 90 ± 2 K |
| Ambient diffraction temperature | 90 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0424 |
| Residual factor for significantly intense reflections | 0.0369 |
| Weighted residual factors for significantly intense reflections | 0.0889 |
| Weighted residual factors for all reflections included in the refinement | 0.0911 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.042 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 277390 (current) | 2022-08-25 | cif/ Adding structures of 1567525 via cif-deposit CGI script. |
1567525.cif |
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Users of the data should acknowledge the original authors of the
structural data.