Information card for entry 4036971

Structure parameters

• Formula: C98 H104 O8
• Calculated formula: C98 H104 O8
• SMILES: Oc1c2cc([C@@H](c3c(O)c4c(O[C@H]5[C@@H](C4)Cc4c5cccc4)c([C@@H](c4cc(c5O[C@@H]6c7c(cccc7)C[C@@H]6Cc5c4O)[C@@H](c4cc([C@@H]2CC(C)C)c2O[C@@H]5c6c(C[C@@H]5Cc2c4O)cccc6)CC(C)C)CC(C)C)c3)CC(C)C)c2O[C@H]3[C@@H](Cc12)Cc1c3cccc1.c1c(cccc1)C.c1ccccc1C.Oc1c2cc([C@H](c3c(O)c4c(O[C@@H]5[C@H](C4)Cc4c5cccc4)c([C@H](c4cc(c5O[C@H]6c7c(cccc7)C[C@H]6Cc5c4O)[C@H](c4cc([C@H]2CC(C)C)c2O[C@H]5c6c(C[C@H]5Cc2c4O)cccc6)CC(C)C)CC(C)C)c3)CC(C)C)c2O[C@@H]3[C@H](Cc12)Cc1c3cccc1.c1c(cccc1)C.c1ccccc1C
• Title of publication: The Inverse Demand Oxa-Diels-Alder Reaction of Resorcinarenes: An Experimental and Theoretical Analysis of Regioselectivity and Diastereoselectivity.
• Authors of publication: Stefańska, Karolina; Jędrzejewska, Hanna; Wierzbicki, Michał; Szumna, Agnieszka; Iwanek, Waldemar
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2016
• Journal volume: 81
• Journal issue: 14
• Pages of publication: 6018 - 6025
• a: 14.2464 ± 0.0004 Å
• b: 15.6824 ± 0.0006 Å
• c: 21.1893 ± 0.0006 Å
• α: 77.808 ± 0.003°
• β: 89.936 ± 0.002°
• γ: 68.049 ± 0.003°
• Cell volume: 4276 ± 0.3 ų
• Cell temperature: 100.01 ± 0.1 K
• Ambient diffraction temperature: 100.01 ± 0.1 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: 0.0707
• Residual factor for significantly intense reflections: 0.0616
• Weighted residual factors for significantly intense reflections: 0.1716
• Weighted residual factors for all reflections included in the refinement: 0.1766
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No