Information card for entry 2014386

Structure parameters

• Chemical name: ethyl 5-cyano-2,6-dimethyl-4-(5-nitro-2-furyl)-1,4-dihydropyridine-3-carboxylate
• Formula: C15 H15 N3 O5
• Calculated formula: C15 H15 N3 O5
• SMILES: O=C(OCC)C1=C(NC(=C(C1c1oc(N(=O)=O)cc1)C#N)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: 8.0214 ± 0.0003 Å
• b: 13.7477 ± 0.0004 Å
• c: 13.2847 ± 0.0004 Å
• α: 90°
• β: 95.3019 ± 0.0017°
• γ: 90°
• Cell volume: 1458.71 ± 0.08 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: 0.0657
• Residual factor for significantly intense reflections: 0.0478
• Weighted residual factors for significantly intense reflections: 0.1218
• Weighted residual factors for all reflections included in the refinement: 0.1324
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes