Information card for entry 2022951

Structure parameters

• Chemical name: 2-(Cyclohexylmethyl)-7-nitro-5-(trifluoromethyl)benzo[<i>d</i>]isothiazol-3(2<i>H</i>)-one
• Formula: C15 H15 F3 N2 O3 S
• Calculated formula: C15 H15 F3 N2 O3 S
• SMILES: C1(=O)c2cc(cc(c2SN1CC1CCCCC1)N(=O)=O)C(F)(F)F
• Title of publication: Crystal structure and antimycobacterial evaluation of 2-(cyclohexylmethyl)-7-nitro-5-(trifluoromethyl)benzo[d]isothiazol-3(2H)-one
• Authors of publication: Richter, Adrian; Goddard, Richard; Imming, Peter; Seidel, Rüdiger W.
• Journal of publication: Acta Crystallographica Section E Crystallographic Communications
• Year of publication: 2023
• Journal volume: 79
• Journal issue: 12
• Pages of publication: 1194 - 1198
• a: 21.9709 ± 0.0015 Å
• b: 5.1271 ± 0.0004 Å
• c: 27.022 ± 0.002 Å
• α: 90°
• β: 93.633 ± 0.004°
• γ: 90°
• Cell volume: 3037.8 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: I 1 2/a 1
• Hall space group symbol: -I 2ya
• Residual factor for all reflections: 0.0587
• Residual factor for significantly intense reflections: 0.0422
• Weighted residual factors for significantly intense reflections: 0.1036
• Weighted residual factors for all reflections included in the refinement: 0.1162
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes