Information card for entry 2021712

Structure parameters

• Chemical name: {2-[4-(Cyclohexylmethyl)piperazin-1-yl]-8-nitro-6-(trifluoromethyl)-4<i>H</i>-1,3-benzothiazin-4-one
• Formula: C20 H23 F3 N4 O3 S
• Calculated formula: C20 H23 F3 N4 O3 S
• Title of publication: Macozinone: revised synthesis and crystal structure of a promising new drug for treating drug-sensitive and drug-resistant tuberculosis
• Authors of publication: Zhang, Gang; Aldrich, Courtney C.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2019
• Journal volume: 75
• Journal issue: 8
• a: 15.051 ± 0.007 Å
• b: 5.295 ± 0.002 Å
• c: 26.548 ± 0.011 Å
• α: 90°
• β: 97.372 ± 0.007°
• γ: 90°
• Cell volume: 2098.3 ± 1.5 ų
• Cell temperature: 205 K
• Ambient diffraction temperature: 205 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: 0.075
• Residual factor for significantly intense reflections: 0.0473
• Weighted residual factors for significantly intense reflections: 0.1064
• Weighted residual factors for all reflections included in the refinement: 0.1218
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes