Information card for entry 2014387

Structure parameters

• Chemical name: diethyl 2,6-dimethyl-4-(5-nitro-2-furyl)-1,4-dihydropyridine-3,5-dicarboxylate
• Formula: C17 H20 N2 O7
• Calculated formula: C17 H20 N2 O7
• SMILES: O=C(OCC)C1=C(NC(=C(C1c1oc(N(=O)=O)cc1)C(=O)OCC)C)C
• Title of publication: Hydrogen-bonded supramolecular structures of three related 4-(5-nitro-2-furyl)-1,4-dihydropyridines
• Authors of publication: Quesada, Antonio; DaSilva, Jacqueline A.; Squella, Juan A.; Wardell, James L.; Low, John N.; Glidewell, Christopher
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 1
• Pages of publication: o8 - o12
• a: 8.0511 ± 0.0002 Å
• b: 15.173 ± 0.004 Å
• c: 14.47 ± 0.004 Å
• α: 90°
• β: 105.76 ± 0.002°
• γ: 90°
• Cell volume: 1701.2 ± 0.7 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0626
• Residual factor for significantly intense reflections: 0.0465
• Weighted residual factors for significantly intense reflections: 0.118
• Weighted residual factors for all reflections included in the refinement: 0.1275
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes