Information card for entry 4132571

Structure parameters

• Formula: C16 H26 O2
• Calculated formula: C16 H26 O2
• SMILES: OC[C@H]1O[C@@H]2[C@@](C1)([C@@H]1CCCC(=C)[C@]1(CC2)C)C.OC[C@@H]1O[C@H]2[C@](C1)([C@H]1CCCC(=C)[C@@]1(CC2)C)C
• Title of publication: Divergent Synthesis of Pyrone Diterpenes via Radical Cross Coupling.
• Authors of publication: Merchant, Rohan R.; Oberg, Kevin M.; Lin, Yutong; Novak, Alexander J. E.; Felding, Jakob; Baran, Phil S.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2018
• Journal volume: 140
• Journal issue: 24
• Pages of publication: 7462 - 7465
• a: 17.2768 ± 0.0012 Å
• b: 7.2505 ± 0.0005 Å
• c: 11.1446 ± 0.0008 Å
• α: 90°
• β: 96.356 ± 0.003°
• γ: 90°
• Cell volume: 1387.45 ± 0.17 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0803
• Residual factor for significantly intense reflections: 0.0496
• Weighted residual factors for significantly intense reflections: 0.1101
• Weighted residual factors for all reflections included in the refinement: 0.1254
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No