Information card for entry 7150480

Structure parameters

• Chemical name: 2-Ethoxyl-3,5-dinitropyridine
• Formula: C7 H7 N3 O5
• Calculated formula: C7 H7 N3 O5
• SMILES: O(c1ncc(N(=O)=O)cc1N(=O)=O)CC
• Title of publication: Kinetic and equilibrium studies of σ-adduct formation and nucleophilic substitution in the reactions of 2-phenoxy-3,5-dinitropyridine and 2-ethoxy-3,5-dinitropyridine with aliphatic amines in dipolar aprotic solventsElectronic supplementary information (ESI) available: Tables 10‒15. See http://www.rsc.org/suppdata/ob/b2/b211639c/
• Authors of publication: Crampton, Michael R.; Emokpae, Thomas A.; Howard, Judith A. K.; Isanbor, Chukwuemeka; Mondal, Raju
• Journal of publication: Organic & Biomolecular Chemistry
• Year of publication: 2003
• Journal volume: 1
• Journal issue: 6
• Pages of publication: 1004
• a: 6.4904 ± 0.0004 Å
• b: 16.785 ± 0.0011 Å
• c: 8.2216 ± 0.0005 Å
• α: 90°
• β: 102.454 ± 0.001°
• γ: 90°
• Cell volume: 874.6 ± 0.1 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0465
• Residual factor for significantly intense reflections: 0.0378
• Weighted residual factors for significantly intense reflections: 0.0959
• Weighted residual factors for all reflections included in the refinement: 0.101
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No