Information card for entry 2013227

Structure parameters

• Chemical name: N-methyl-4-piperidyl 2,4-dinitrobenzoate
• Formula: C13 H15 N3 O6
• Calculated formula: C13 H15 N3 O6
• SMILES: C1(CCN(CC1)C)OC(=O)c1c(cc(cc1)N(=O)=O)N(=O)=O
• Title of publication: Conformation of <i>N</i>-methyl-4-piperidyl 2,4-dinitrobenzoate
• Authors of publication: Andrau, Laura; White, Jonathan
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 2
• Pages of publication: o60 - o61
• a: 6.04 ± 0.003 Å
• b: 13.303 ± 0.005 Å
• c: 17.699 ± 0.007 Å
• α: 90°
• β: 94.096 ± 0.008°
• γ: 90°
• Cell volume: 1418.5 ± 1 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 0.2 K
• Number of distinct elements: 4
• 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: 0.074
• Residual factor for significantly intense reflections: 0.051
• Weighted residual factors for significantly intense reflections: 0.109
• Weighted residual factors for all reflections included in the refinement: 0.118
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes