Information card for entry 1545660

Structure parameters

• Formula: C39 H44 Br N O6 S Si
• Calculated formula: C32 H36 Br N O6 S Si
• SMILES: c12c(Br)cccc1n(S(=O)(=O)c1ccc(cc1)C)cc2C[C@@H](C#C[Si](C)(C)C)OC(=O)[C@]12CC[C@@](C)(C(=O)O2)C1(C)C
• Title of publication: Enantioselective Total Synthesis of (+)-Lysergol: A Formal anti-Carbopalladation/Heck Cascade as the Key Step
• Authors of publication: Milde, Bastian; Pawliczek, Martin; Jones, Peter G.; Werz, Daniel B.
• Journal of publication: Organic Letters
• Year of publication: 2017
• a: 6.04388 ± 0.00008 Å
• b: 22.18157 ± 0.00015 Å
• c: 13.72525 ± 0.00015 Å
• α: 90°
• β: 92.9646 ± 0.0012°
• γ: 90°
• Cell volume: 1837.58 ± 0.03 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0374
• Residual factor for significantly intense reflections: 0.0365
• Weighted residual factors for significantly intense reflections: 0.0956
• Weighted residual factors for all reflections included in the refinement: 0.0964
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No