Information card for entry 4117788

Structure parameters

• Formula: C27 H24 O6
• Calculated formula: C27 H24 O6
• SMILES: O1[C@]2(C(=C(C(=O)[C@]2(c2c(cc(cc12)OC)OC)O)C)c1ccccc1)c1ccc(cc1)OC.O1[C@@]2(C(=C(C(=O)[C@@]2(c2c(cc(cc12)OC)OC)O)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: 10.2737 ± 0.0005 Å
• b: 10.3745 ± 0.0004 Å
• c: 10.584 ± 0.0005 Å
• α: 80.793 ± 0.002°
• β: 78.723 ± 0.002°
• γ: 85.817 ± 0.002°
• Cell volume: 1091.05 ± 0.09 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 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: 0.1841
• Residual factor for significantly intense reflections: 0.0548
• Weighted residual factors for significantly intense reflections: 0.0932
• Weighted residual factors for all reflections included in the refinement: 0.1255
• Goodness-of-fit parameter for all reflections included in the refinement: 0.957
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No