Information card for entry 2231071

Structure parameters

• Chemical name: 2,2,6,6-Tetramethyl-4-oxopiperidin-1-ium 4-chloro-3-nitrobenzoate
• Formula: C16 H21 Cl N2 O5
• Calculated formula: C16 H21 Cl N2 O5
• SMILES: Clc1c(N(=O)=O)cc(cc1)C(=O)[O-].O=C1CC([NH2+]C(C1)(C)C)(C)C
• Title of publication: 2,2,6,6-Tetramethyl-4-oxopiperidin-1-ium 4-chloro-3-nitrobenzoate
• Authors of publication: Yamin, Bohari M.; Zulkifli, Norsakina Z.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 8
• Pages of publication: o1920
• a: 7.9974 ± 0.001 Å
• b: 10.3267 ± 0.0013 Å
• c: 11.9196 ± 0.0015 Å
• α: 109.101 ± 0.003°
• β: 96.785 ± 0.003°
• γ: 104.72 ± 0.003°
• Cell volume: 877.58 ± 0.19 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.077
• Residual factor for significantly intense reflections: 0.047
• Weighted residual factors for significantly intense reflections: 0.111
• Weighted residual factors for all reflections included in the refinement: 0.126
• Goodness-of-fit parameter for all reflections included in the refinement: 1.01
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes