Information card for entry 4117787

Structure parameters

• Formula: C27 H24 O5
• Calculated formula: C27 H24 O5
• SMILES: O1[C@]2(C(=C(C(=O)[C@H]2c2c(cc(cc12)OC)OC)C)c1ccccc1)c1ccc(cc1)OC.O1[C@@]2(C(=C(C(=O)[C@@H]2c2c(cc(cc12)OC)OC)C)c1ccccc1)c1ccc(cc1)OC
• Title of publication: Formal Synthesis of (\±)-Methyl Rocaglate Using an Unprecedented Acetyl Bromide Mediated Nazarov Reaction
• Authors of publication: Philip Magnus; Wesley A. Freund; Eric J. Moorhead; Trevor Rainey
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2012
• Journal volume: 134
• Pages of publication: 6140 - 6142
• a: 12.319 ± 0.0006 Å
• b: 10.3129 ± 0.0006 Å
• c: 17.3538 ± 0.0009 Å
• α: 90°
• β: 102.139 ± 0.004°
• γ: 90°
• Cell volume: 2155.4 ± 0.2 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 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: 0.1481
• Residual factor for significantly intense reflections: 0.054
• Weighted residual factors for significantly intense reflections: 0.0961
• Weighted residual factors for all reflections included in the refinement: 0.1227
• Goodness-of-fit parameter for all reflections included in the refinement: 0.992
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No