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Information card for entry 2242388
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| Coordinates | 2242388.cif |
|---|---|
| Structure factors | 2242388.hkl |
| Original IUCr paper | HTML |
| Chemical name | 2,3-Bis[3-(trifluoromethyl)phenyl]-2,3-dihydro-4<i>H</i>-1,3-benzothiazin-4-one |
|---|---|
| Formula | C22 H13 F6 N O S |
| Calculated formula | C22 H13 F6 N O S |
| Title of publication | Crystal structures of two 2,3-diaryl-2,3-dihydro-4<i>H</i>-1,3-benzothiazin-4-ones |
| Authors of publication | Yennawar, Hemant P.; Buchwalter, Michaela J.; Colburn, Baylee K.; Silverberg, Lee J. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2018 |
| Journal volume | 74 |
| Journal issue | 3 |
| Pages of publication | 363 - 366 |
| a | 16.602 ± 0.006 Å |
| b | 15.546 ± 0.006 Å |
| c | 7.915 ± 0.003 Å |
| α | 90° |
| β | 99.344 ± 0.008° |
| γ | 90° |
| Cell volume | 2015.7 ± 1.3 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 K |
| Number of distinct elements | 6 |
| 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 | 0.1922 |
| Residual factor for significantly intense reflections | 0.1108 |
| Weighted residual factors for significantly intense reflections | 0.2624 |
| Weighted residual factors for all reflections included in the refinement | 0.3292 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.913 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 206529 (current) | 2018-02-21 | cif/ hkl/ Adding structures of 2242388, 2242389 via cif-deposit CGI script. |
2242388.cif 2242388.hkl |
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Users of the data should acknowledge the original authors of the
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