Information card for entry 2022239

Structure parameters

• 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 ų
• 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