Information card for entry 4103222

Structure parameters

• Formula: C36 H37 Br O6
• Calculated formula: C36 H37 Br O6
• SMILES: Brc1ccc(C(=O)O[C@H]2[C@H]3C[C@@]4(C(=O)[C@@](C(=O)[C@]2(C4=O)CC=C(C)C)(C3(C)C)C(=O)c2ccccc2)CC=C(C)C)cc1.Brc1ccc(C(=O)O[C@@H]2[C@@H]3C[C@]4(C(=O)[C@](C(=O)[C@@]2(C4=O)CC=C(C)C)(C3(C)C)C(=O)c2ccccc2)CC=C(C)C)cc1
• Title of publication: Total Synthesis of Plukenetione A
• Authors of publication: Qiang Zhang; Branko Mitasev; Ji Qi; John A. Porco
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2010
• Journal volume: 132
• Pages of publication: 14212 - 14215
• a: 19.7588 ± 0.0009 Å
• b: 7.783 ± 0.0004 Å
• c: 20.3595 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3130.9 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0677
• Residual factor for significantly intense reflections: 0.0363
• Weighted residual factors for significantly intense reflections: 0.0699
• Weighted residual factors for all reflections included in the refinement: 0.0791
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No