Information card for entry 7154877

Structure parameters

• Formula: C25 H20 O3
• Calculated formula: C25 H20 O3
• SMILES: O=c1oc2c(c3O[C@@H](C[C@@H](c13)c1ccccc1)Cc1ccccc1)cccc2.O=c1oc2c(c3O[C@H](C[C@H](c13)c1ccccc1)Cc1ccccc1)cccc2
• 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: 9.2495 ± 0.001 Å
• b: 8.8594 ± 0.0007 Å
• c: 26.022 ± 0.003 Å
• α: 90°
• β: 115.322 ± 0.012°
• γ: 90°
• Cell volume: 1927.5 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• 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: 0.0991
• Residual factor for significantly intense reflections: 0.0685
• Weighted residual factors for significantly intense reflections: 0.2078
• Weighted residual factors for all reflections included in the refinement: 0.258
• Goodness-of-fit parameter for all reflections included in the refinement: 1.108
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No