Information card for entry 4128616

Structure parameters

• Formula: C21 H32 O6
• Calculated formula: C21 H32 O6
• SMILES: O1[C@@H]2[C@]3([C@H](C(CC2)(C)C)[C@H](O)[C@H](O)[C@]2(OC(=CC(=O)[C@]32OC1(C)C)C)C)C.O1[C@H]2[C@@]3([C@@H](C(CC2)(C)C)[C@@H](O)[C@@H](O)[C@@]2(OC(=CC(=O)[C@@]32OC1(C)C)C)C)C
• Title of publication: A Radical-Polar Crossover Annulation To Access Terpenoid Motifs.
• Authors of publication: Thomas, William P.; Schatz, Devon J.; George, David T.; Pronin, Sergey V.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2019
• Journal volume: 141
• Journal issue: 31
• Pages of publication: 12246 - 12250
• a: 11.3869 ± 0.0006 Å
• b: 11.0755 ± 0.0006 Å
• c: 16.4649 ± 0.0009 Å
• α: 90°
• β: 106.017 ± 0.0007°
• γ: 90°
• Cell volume: 1995.87 ± 0.19 ų
• Cell temperature: 133 ± 2 K
• Ambient diffraction temperature: 133 ± 2 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: 0.0433
• Residual factor for significantly intense reflections: 0.0362
• Weighted residual factors for significantly intense reflections: 0.0946
• Weighted residual factors for all reflections included in the refinement: 0.1004
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No