Information card for entry 7104544

Structure parameters

• Formula: C24 H24 O4
• Calculated formula: C24 H24 O4
• SMILES: O=C(C(C(c1ccccc1)c1c(oc(c2ccc(OC)cc2)c1)C)C(=O)C)C
• Title of publication: Furans versus 4H-pyrans: catalyst-controlled regiodivergent tandem Michael addition-cyclization reaction of 2-(1-alkynyl)-2-alken-1-ones with 1,3-dicarbonyl compounds.
• Authors of publication: Xiao, Yuanjing; Zhang, Junliang
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2009
• Journal volume: 34
• Journal issue: 24
• Pages of publication: 3594 - 3596
• a: 21.7484 ± 0.0004 Å
• b: 8.3844 ± 0.0002 Å
• c: 11.0805 ± 0.0002 Å
• α: 90°
• β: 101.215 ± 0.001°
• γ: 90°
• Cell volume: 1981.92 ± 0.07 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0426
• Residual factor for significantly intense reflections: 0.0366
• Weighted residual factors for significantly intense reflections: 0.0935
• Weighted residual factors for all reflections included in the refinement: 0.0985
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No