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Information card for entry 1575029
Preview
| Coordinates | 1575029.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | (R,Z)-4-((3-(4-cyanophenyl)-4-oxo-6-(trifluoromethyl)-1,3-thiazinan-2-ylidene)amino)benzonitrile chloroform solvate |
|---|---|
| Formula | C19.33 H11.33 Cl F3 N4 O S |
| Calculated formula | C19.3333 H11.3333 Cl F3 N4 O S |
| Title of publication | Isothiourea catalysed enantioselective generation of point and axially chiral iminothia- and iminoselenazinanones |
| Authors of publication | Nimmo, Alastair J.; Goodfellow, Alister S.; Guntley, Jacob T.; McKay, Aidan P.; Cordes, David B.; Bühl, Michael; Smith, Andrew D. |
| Journal of publication | Chemical Science |
| Year of publication | 2025 |
| Journal volume | 16 |
| Journal issue | 23 |
| Pages of publication | 10494 - 10502 |
| a | 21.67271 ± 0.00016 Å |
| b | 21.67271 ± 0.00016 Å |
| c | 10.76754 ± 0.0001 Å |
| α | 90° |
| β | 90° |
| γ | 120° |
| Cell volume | 4379.99 ± 0.06 Å3 |
| Cell temperature | 173 K |
| Ambient diffraction temperature | 173 K |
| Number of distinct elements | 7 |
| Space group number | 146 |
| Hermann-Mauguin space group symbol | R 3 :H |
| Hall space group symbol | R 3 |
| Residual factor for all reflections | 0.0216 |
| Residual factor for significantly intense reflections | 0.0215 |
| Weighted residual factors for significantly intense reflections | 0.056 |
| Weighted residual factors for all reflections included in the refinement | 0.056 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.058 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 300332 (current) | 2025-07-04 | cif/ Adding structures of 1575029, 1575030, 1575031 via cif-deposit CGI script. |
1575029.cif |
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Users of the data should acknowledge the original authors of the
structural data.