Information card for entry 4110085

Structure parameters

• Formula: C40 H0 Br O9
• Calculated formula: C40 H41 Br O9
• SMILES: Brc1ccc(C(=O)OC2=C(C(=O)[C@@]3(C[C@](C[C@]2(C3=O)CC=C(C)C)(CC(=C)C(=O)OC)C(=O)OC)CC=C(C)C)C(=O)c2ccccc2)cc1.Brc1ccc(C(=O)OC2=C(C(=O)[C@]3(C[C@@](C[C@@]2(C3=O)CC=C(C)C)(CC(=C)C(=O)OC)C(=O)OC)CC=C(C)C)C(=O)c2ccccc2)cc1
• Title of publication: Rapid Access to Polyprenylated Phloroglucinols via Alkylative Dearomatization-Annulation: Total Synthesis of (\±)-Clusianone1
• Authors of publication: Ji Qi; John A. Porco
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2007
• Journal volume: 129
• Pages of publication: 12682 - 12683
• a: 10.838 ± 0.0005 Å
• b: 11.4593 ± 0.0005 Å
• c: 14.8502 ± 0.0006 Å
• α: 72.325 ± 0.002°
• β: 86.301 ± 0.002°
• γ: 88.173 ± 0.002°
• Cell volume: 1753.46 ± 0.13 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0537
• Residual factor for significantly intense reflections: 0.0349
• Weighted residual factors for significantly intense reflections: 0.0944
• Weighted residual factors for all reflections included in the refinement: 0.102
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No