Information card for entry 4026968

Structure parameters

• Common name: frojm08
• Formula: C30 H30 O8
• Calculated formula: C30 H30 O8
• SMILES: O1[C@@]2(OCC)[C@H](OC(=O)OC)[C@@H](C(=C2c2c(OC)cc(OC)cc12)c1ccc(OC)cc1)c1ccccc1.O1[C@]2(OCC)[C@@H](OC(=O)OC)[C@H](C(=C2c2c(OC)cc(OC)cc12)c1ccc(OC)cc1)c1ccccc1
• 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: 9.8878 ± 0.0006 Å
• b: 11.5836 ± 0.0007 Å
• c: 12.5674 ± 0.0008 Å
• α: 76.497 ± 0.001°
• β: 85.255 ± 0.001°
• γ: 66.263 ± 0.001°
• Cell volume: 1281.13 ± 0.14 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 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: 0.0745
• Residual factor for significantly intense reflections: 0.0519
• Weighted residual factors for significantly intense reflections: 0.1343
• Weighted residual factors for all reflections included in the refinement: 0.1516
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No