Information card for entry 4131242

Structure parameters

• Formula: C16.5 H27 Cl O2
• Calculated formula: C16.5 H27 Cl O2
• SMILES: O[C@@]12[C@H]3CC[C@@H](C)[C@@H]1CC(=O)C[C@@]2(C)CC3(C)C.ClCCl
• Title of publication: Enantiospecific Total Synthesis of the Highly Strained (-)-Presilphiperfolan-8-ol via a Pd-Catalyzed Tandem Cyclization.
• Authors of publication: Hu, Pengfei; Snyder, Scott A.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2017
• Journal volume: 139
• Journal issue: 14
• Pages of publication: 5007 - 5010
• a: 8.96 ± 0.0003 Å
• b: 18.1329 ± 0.0006 Å
• c: 9.739 ± 0.0003 Å
• α: 90°
• β: 92.047 ± 0.003°
• γ: 90°
• Cell volume: 1581.29 ± 0.09 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0817
• Residual factor for significantly intense reflections: 0.046
• Weighted residual factors for significantly intense reflections: 0.0803
• Weighted residual factors for all reflections included in the refinement: 0.0915
• Goodness-of-fit parameter for all reflections included in the refinement: 1.004
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No