Information card for entry 4119386

Structure parameters

• Formula: C15 H26 O2
• Calculated formula: C15 H26 O2
• SMILES: O[C@H]1CC[C@@H](O)[C@@H]([C@]1(CCC=C(C)C)C)C=C
• Title of publication: A Catalytic Enantioselective Tandem Allylation Strategy for Rapid Terpene Construction: Application to the Synthesis of Pumilaside Aglycon
• Authors of publication: Grace E. Ferris; Kai Hong; Ian A. Roundtree; James P. Morken
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2013
• Journal volume: 135
• Pages of publication: 2501 - 2504
• a: 6.7212 ± 0.0006 Å
• b: 7.0056 ± 0.0007 Å
• c: 15.1193 ± 0.0014 Å
• α: 90°
• β: 93.239 ± 0.004°
• γ: 90°
• Cell volume: 710.77 ± 0.12 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0314
• Residual factor for significantly intense reflections: 0.0312
• Weighted residual factors for significantly intense reflections: 0.0827
• Weighted residual factors for all reflections included in the refinement: 0.0829
• Goodness-of-fit parameter for all reflections included in the refinement: 1.085
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No