Information card for entry 2229919

Structure parameters

• Chemical name: (2-Chloro-3,5-dinitrophenyl)(piperidin-1-yl)methanone
• Formula: C12 H12 Cl N3 O5
• Calculated formula: C12 H12 Cl N3 O5
• SMILES: Clc1c(N(=O)=O)cc(N(=O)=O)cc1C(=O)N1CCCCC1
• Title of publication: (2-Chloro-3,5-dinitrophenyl)(piperidin-1-yl)methanone
• Authors of publication: Luo, Xun; Huang, Yun-Chuang; Gao, Chao; Yu, Luo-Ting
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 5
• Pages of publication: o1066
• a: 10.7864 ± 0.0003 Å
• b: 11.1264 ± 0.0003 Å
• c: 21.9775 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2637.6 ± 0.12 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 5
• 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: 0.0437
• Residual factor for significantly intense reflections: 0.0331
• Weighted residual factors for significantly intense reflections: 0.0711
• Weighted residual factors for all reflections included in the refinement: 0.0765
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes