Information card for entry 7154878

Structure parameters

• Formula: C22 H18 F N O4
• Calculated formula: C22 H18 F N O4
• SMILES: Fc1ccc(/C=C2\OC3=C(C(=O)CCC3)[C@H]([C@@H]2N(=O)=O)c2ccccc2)cc1.Fc1ccc(/C=C2\OC3=C(C(=O)CCC3)[C@@H]([C@H]2N(=O)=O)c2ccccc2)cc1
• Title of publication: DABCO catalyzed domino Michael/hydroalkoxylation reaction involving α-alkynyl-β-aryl nitroolefins: excellent stereoselective access to dihydropyrano[3,2-c]chromenes, pyranonaphthoquinones and related heterocycles.
• Authors of publication: Biswas, Soumen; Dagar, Anuradha; Mobin, Shaikh M.; Samanta, Sampak
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2016
• Journal volume: 14
• Journal issue: 6
• Pages of publication: 1940 - 1945
• a: 8.3205 ± 0.0003 Å
• b: 26.25 ± 0.001 Å
• c: 8.5535 ± 0.0003 Å
• α: 90°
• β: 100.859 ± 0.004°
• γ: 90°
• Cell volume: 1834.74 ± 0.12 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.0788
• Residual factor for significantly intense reflections: 0.0597
• Weighted residual factors for significantly intense reflections: 0.1934
• Weighted residual factors for all reflections included in the refinement: 0.2293
• Goodness-of-fit parameter for all reflections included in the refinement: 1.163
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No