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Information card for entry 2022238
Preview
| Coordinates | 2022238.cif |
|---|---|
| Structure factors | 2022238.hkl |
| Original IUCr paper | HTML |
| Chemical name | 7-Nitro-2-(piperidine-1-carbonyl)-5-(trifluoromethyl)benzo[<i>d</i>]isothiazol-3(2<i>H</i>)-one 1-oxide |
|---|---|
| Formula | C14 H12 F3 N3 O5 S |
| Calculated formula | C14 H12 F3 N3 O5 S |
| SMILES | S1(=O)N(C(=O)c2cc(cc(N(=O)=O)c12)C(F)(F)F)C(=O)N1CCCCC1 |
| Title of publication | Crystallographic evidence for unintended benzisothiazolinone 1-oxide formation from benzothiazinones through oxidation |
| Authors of publication | Eckhardt, Tamira; Goddard, Richard; Lehmann, Christoph; Richter, Adrian; Sahile, Henok Asfaw; Liu, Rui; Tiwari, Rohit; Oliver, Allen G.; Miller, Marvin J.; Seidel, Rüdiger W.; Imming, Peter |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2020 |
| Journal volume | 76 |
| Journal issue | 9 |
| a | 17.6719 ± 0.0008 Å |
| b | 25.7296 ± 0.0012 Å |
| c | 6.8887 ± 0.0003 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 3132.2 ± 0.2 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 45 |
| Hermann-Mauguin space group symbol | I b a 2 |
| Hall space group symbol | I 2 -2c |
| Residual factor for all reflections | 0.0983 |
| Residual factor for significantly intense reflections | 0.0591 |
| Weighted residual factors for significantly intense reflections | 0.1292 |
| Weighted residual factors for all reflections included in the refinement | 0.1703 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.083 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 255584 (current) | 2020-08-22 | cif/ hkl/ Adding structures of 2022238, 2022239 via cif-deposit CGI script. |
2022238.cif 2022238.hkl |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.