Information card for entry 2243533

Structure parameters

• Chemical name: [2-Chloro-3-nitro-5-(trifluoromethyl)phenyl](piperidin-1-yl)methanone
• Formula: C13 H12 Cl F3 N2 O3
• Calculated formula: C13 H12 Cl F3 N2 O3
• Title of publication: [2-Chloro-3-nitro-5-(trifluoromethyl)phenyl](piperidin-1-yl)methanone: structural characterization of a side product in benzothiazinone synthesis
• Authors of publication: Eckhardt, Tamira; Goddard, Richard; Rudolph, Ines; Richter, Adrian; Lehmann, Christoph; Imming, Peter; Seidel, Rüdiger W.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2020
• Journal volume: 76
• Journal issue: 9
• Pages of publication: 1442 - 1446
• a: 18.0904 ± 0.0007 Å
• b: 7.8971 ± 0.0003 Å
• c: 19.8043 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2829.28 ± 0.19 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0432
• Residual factor for significantly intense reflections: 0.0425
• Weighted residual factors for significantly intense reflections: 0.1141
• Weighted residual factors for all reflections included in the refinement: 0.1147
• Goodness-of-fit parameter for all reflections included in the refinement: 1.148
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes