Information card for entry 2243727

Structure parameters

• Chemical name: 2-Chloro-3-nitro-5-(trifluoromethyl)benzoic acid
• Formula: C8 H3 Cl F3 N O4
• Calculated formula: C8 H3 Cl F3 N O4
• SMILES: c1(c(c(cc(c1)C(F)(F)F)N(=O)=O)Cl)C(=O)O
• 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: 4.7297 ± 0.001 Å
• b: 7.8993 ± 0.0016 Å
• c: 13.044 ± 0.003 Å
• α: 91.57 ± 0.03°
• β: 96.51 ± 0.03°
• γ: 104.79 ± 0.03°
• Cell volume: 467.35 ± 0.19 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0304
• Residual factor for significantly intense reflections: 0.03
• Weighted residual factors for significantly intense reflections: 0.0811
• Weighted residual factors for all reflections included in the refinement: 0.0815
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.6199 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes