Information card for entry 4129052

Structure parameters

• Formula: C32 H46 O5
• Calculated formula: C32 H46 O5
• SMILES: O(C(=O)C)[C@H]1CC[C@@]2(C3=C(CC=C2C1)C1=CC[C@H]([C@@H](/C=C/[C@@H](C(C)C)C)C)[C@@]1(C)C[C@@H](O3)OC(=O)C)C
• Title of publication: Translation of a Polar Biogenesis Proposal into a Radical Synthetic Approach: Synthesis of Pleurocin A/Matsutakone and Pleurocin B.
• Authors of publication: Heinze, Robert C.; Heretsch, Philipp
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2019
• Journal volume: 141
• Journal issue: 3
• Pages of publication: 1222 - 1226
• a: 6.3001 ± 0.0002 Å
• b: 15.0343 ± 0.0004 Å
• c: 31.3137 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2965.96 ± 0.15 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 3
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.035
• Residual factor for significantly intense reflections: 0.0327
• Weighted residual factors for significantly intense reflections: 0.0802
• Weighted residual factors for all reflections included in the refinement: 0.0818
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No