Information card for entry 2210295

Structure parameters

• Chemical name: 3,5-diacetyl-2,6-dimethyl-4-(5-nitro-2-furyl)-1,4-dihydropyridine
• Formula: C15 H16 N2 O5
• Calculated formula: C15 H16 N2 O5
• SMILES: N1C(=C(C(C(=C1C)C(=O)C)c1ccc(N(=O)=O)o1)C(=O)C)C
• Title of publication: 3,5-Diacetyl-2,6-dimethyl-4-(5-nitro-2-furyl)-1,4-dihydropyridine
• Authors of publication: Vrábel, Viktor; Švorc Ľubomír; Milata, Viktor; Kožíšek, Jozef
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 9
• Pages of publication: o4214 - o4215
• a: 8.7056 ± 0.0007 Å
• b: 12.2393 ± 0.0009 Å
• c: 13.829 ± 0.001 Å
• α: 90°
• β: 93.608 ± 0.007°
• γ: 90°
• Cell volume: 1470.57 ± 0.19 ų
• Cell temperature: 301 ± 2 K
• Ambient diffraction temperature: 301 ± 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: 0.0611
• Residual factor for significantly intense reflections: 0.0496
• Weighted residual factors for significantly intense reflections: 0.1396
• Weighted residual factors for all reflections included in the refinement: 0.1494
• Goodness-of-fit parameter for all reflections included in the refinement: 1.098
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes