Information card for entry 4119385

Structure parameters

• Formula: C13 H22 O2
• Calculated formula: C13 H22 O2
• SMILES: O[C@H]1CC[C@@H](O)[C@@H](C21CCCCC2)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: 7.9329 ± 0.0003 Å
• b: 7.1935 ± 0.0003 Å
• c: 10.3786 ± 0.0004 Å
• α: 90°
• β: 90.391 ± 0.001°
• γ: 90°
• Cell volume: 592.24 ± 0.04 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: 0.0299
• Residual factor for significantly intense reflections: 0.0296
• Weighted residual factors for significantly intense reflections: 0.0792
• Weighted residual factors for all reflections included in the refinement: 0.0793
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No