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Information card for entry 2022239
Preview
| Coordinates | 2022239.cif |
|---|---|
| Structure factors | 2022239.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 2-[(<i>S</i>)-2-Methyl-1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl]-7-nitro-5-(trifluoromethyl)benzo[<i>d</i>]isothiazol-3(2<i>H</i>)-one 1-oxide |
|---|---|
| Formula | C17 H16 F3 N3 O7 S |
| Calculated formula | C17 H16 F3 N3 O7 S |
| SMILES | S1(=O)N(C(=O)c2cc(cc(N(=O)=O)c12)C(F)(F)F)C(=O)N1CCC2(O[C@H](CO2)C)CC1 |
| 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 | 8.8165 ± 0.0002 Å |
| b | 16.1649 ± 0.0004 Å |
| c | 13.4246 ± 0.0003 Å |
| α | 90° |
| β | 90.0022 ± 0.0012° |
| γ | 90° |
| Cell volume | 1913.25 ± 0.08 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0348 |
| Residual factor for significantly intense reflections | 0.0328 |
| Weighted residual factors for significantly intense reflections | 0.0807 |
| Weighted residual factors for all reflections included in the refinement | 0.0827 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.04 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301801 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/02 Each referenced PubChem compound corresponds to the full crystal structure. |
2022239.cif 2022239.hkl |
| 255584 | 2020-08-22 | cif/ hkl/ Adding structures of 2022238, 2022239 via cif-deposit CGI script. |
2022239.cif 2022239.hkl |
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