Information card for entry 1571690

Structure parameters

• Formula: C40 H32 O6
• Calculated formula: C40 H32 O6
• SMILES: o1c(c2ccccc2)c2c(c1c1ccc(OC)cc1)C[C@H](Oc1c([C@@H]2c2ccc(OC)cc2)cc2OCOc2c1)c1ccccc1.o1c(c2ccccc2)c2c(c1c1ccc(OC)cc1)C[C@@H](Oc1c([C@H]2c2ccc(OC)cc2)cc2OCOc2c1)c1ccccc1
• Title of publication: Kinetic resolution of 1-(1-alkynyl)cyclopropyl ketones <i>via</i> gold-catalyzed divergent (4 + 4) cycloadditions: stereoselective access to furan fused eight-membered heterocycles.
• Authors of publication: Wang, Xunhua; Lv, Ruifeng; Li, Xiaoxun
• Journal of publication: Chemical science
• Year of publication: 2024
• Journal volume: 15
• Journal issue: 24
• Pages of publication: 9361 - 9368
• a: 12.1952 ± 0.0003 Å
• b: 12.2266 ± 0.0003 Å
• c: 12.7568 ± 0.0004 Å
• α: 78.461 ± 0.002°
• β: 62.446 ± 0.003°
• γ: 64.147 ± 0.003°
• Cell volume: 1517.58 ± 0.09 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0611
• Residual factor for significantly intense reflections: 0.0496
• Weighted residual factors for significantly intense reflections: 0.1226
• Weighted residual factors for all reflections included in the refinement: 0.1296
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No