Information card for entry 4132771

Structure parameters

• Formula: C20 H22 O3
• Calculated formula: C20 H22 O3
• SMILES: O=C1C=C[C@@]2([C@@H]3C(=O)O[C@H]1[C@@H]3c1c(ccc(c1)CC)C2(C)C)C.O=C1C=C[C@]2([C@H]3C(=O)O[C@@H]1[C@H]3c1c(ccc(c1)CC)C2(C)C)C
• 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: 10.2423 ± 0.0009 Å
• b: 11.5267 ± 0.0011 Å
• c: 14.1776 ± 0.0014 Å
• α: 88.506 ± 0.003°
• β: 80.899 ± 0.003°
• γ: 76.244 ± 0.003°
• Cell volume: 1605.2 ± 0.3 ų
• Cell temperature: 183 ± 2 K
• Ambient diffraction temperature: 183 ± 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: 0.0498
• Residual factor for significantly intense reflections: 0.0395
• Weighted residual factors for significantly intense reflections: 0.0993
• Weighted residual factors for all reflections included in the refinement: 0.1054
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No