Information card for entry 4026969

Structure parameters

• Common name: frojm09
• Formula: C27 H21 F3 O9 S
• Calculated formula: C27 H21 F3 O9 S
• SMILES: S(=O)(=O)(OC1=C([C@@]2(Oc3c([C@]2(O)C1=O)c(OC)cc(OC)c3)c1ccc(OC)cc1)c1ccccc1)C(F)(F)F.S(=O)(=O)(OC1=C([C@]2(Oc3c([C@@]2(O)C1=O)c(OC)cc(OC)c3)c1ccc(OC)cc1)c1ccccc1)C(F)(F)F
• Title of publication: Total Synthesis of (\±)-Rocaglamide via Oxidation-Initiated Nazarov Cyclization
• Authors of publication: John A. Malona; Kevin Cariou; William T. Spencer; Alison J. Frontier
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2012
• Journal volume: 77
• Pages of publication: 1891 - 1908
• a: 9.0885 ± 0.0014 Å
• b: 9.8939 ± 0.0015 Å
• c: 14.454 ± 0.002 Å
• α: 85.558 ± 0.003°
• β: 79.432 ± 0.003°
• γ: 77.598 ± 0.003°
• Cell volume: 1246.9 ± 0.3 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1319
• Residual factor for significantly intense reflections: 0.0583
• Weighted residual factors for significantly intense reflections: 0.1123
• Weighted residual factors for all reflections included in the refinement: 0.1494
• Goodness-of-fit parameter for all reflections included in the refinement: 0.96
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No