Information card for entry 4029108

Structure parameters

• Formula: C13 H19 N5 O6
• Calculated formula: C13 H19 N5 O6
• SMILES: O=N(=O)C1=CN(C=C(N(=O)=O)C1/C(N(=O)=O)=C/NCCC)CCC
• Title of publication: Synthesis of 4-Substituted 3,5-Dinitro-1,4-dihydropyridines by the Self-Condensation of β-Formyl-β-nitroenamine.
• Authors of publication: Nakaike, Yumi; Nishiwaki, Nagatoshi; Ariga, Masahiro; Tobe, Yoshito
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2014
• Journal volume: 79
• Journal issue: 5
• Pages of publication: 2163 - 2169
• a: 8.125 ± 0.003 Å
• b: 10.053 ± 0.004 Å
• c: 10.461 ± 0.004 Å
• α: 87.508 ± 0.008°
• β: 74.901 ± 0.008°
• γ: 69.292 ± 0.01°
• Cell volume: 770.5 ± 0.5 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0413
• Residual factor for significantly intense reflections: 0.0374
• Weighted residual factors for significantly intense reflections: 0.1021
• Weighted residual factors for all reflections included in the refinement: 0.1052
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No