Information card for entry 2243728

Structure parameters

• Chemical name: 2-Chloro-3-nitro-5-(trifluoromethyl)benzamide
• Formula: C8 H4 Cl F3 N2 O3
• Calculated formula: C8 H4 Cl F3 N2 O3
• Title of publication: 2-Chloro-3-nitro-5-(trifluoromethyl)benzoic acid and -benzamide: structural characterization of two precursors for antitubercular benzothiazinones
• Authors of publication: Richter, Adrian; Goddard, Richard; Schlegel, Tom; Imming, Peter; Seidel, Rüdiger W.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2021
• Journal volume: 77
• Journal issue: 2
• Pages of publication: 142 - 147
• a: 8.3012 ± 0.0012 Å
• b: 28.23 ± 0.004 Å
• c: 9.1522 ± 0.0014 Å
• α: 90°
• β: 110.424 ± 0.003°
• γ: 90°
• Cell volume: 2009.9 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.0971
• Residual factor for significantly intense reflections: 0.0559
• Weighted residual factors for significantly intense reflections: 0.1188
• Weighted residual factors for all reflections included in the refinement: 0.1357
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes