Information card for entry 4132768

Structure parameters

• Formula: C20 H20 Br2 O3
• Calculated formula: C20 H20 Br2 O3
• SMILES: Brc1c(c(Br)cc2c1[C@H]1[C@@H]3OC(=O)[C@H]1[C@@](C=CC3=O)(C2(C)C)C)CC.Brc1c(c(Br)cc2c1[C@@H]1[C@H]3OC(=O)[C@@H]1[C@](C=CC3=O)(C2(C)C)C)CC
• Title of publication: Total Synthesis of Salimabromide: A Tetracyclic Polyketide from a Marine Myxobacterium.
• Authors of publication: Schmid, Matthias; Grossmann, Adriana S.; Wurst, Klaus; Magauer, Thomas
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2018
• Journal volume: 140
• Journal issue: 27
• Pages of publication: 8444 - 8447
• a: 17.222 ± 0.0006 Å
• b: 9.8655 ± 0.0004 Å
• c: 20.9582 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3560.9 ± 0.2 ų
• Cell temperature: 183 ± 2 K
• Ambient diffraction temperature: 183 ± 2 K
• Number of distinct elements: 4
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0376
• Residual factor for significantly intense reflections: 0.0324
• Weighted residual factors for significantly intense reflections: 0.0784
• Weighted residual factors for all reflections included in the refinement: 0.0813
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No