Information card for entry 4127222

Structure parameters

• Formula: C25 H40 O8
• Calculated formula: C25 H40 O8
• SMILES: O([C@H]1[C@]23C[C@@H](OCOC)[C@@]4(OCOC)[C@@H]([C@H](O)[C@@H]2CC[C@H]1C(=C)C3)CC(=O)C4(C)C)COC
• Title of publication: Convergent Total Synthesis of Principinol D, a Rearranged Kaurane Diterpenoid.
• Authors of publication: Turlik, Aneta; Chen, Yifeng; Scruse, Anthony C.; Newhouse, Timothy R.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2019
• Journal volume: 141
• Journal issue: 20
• Pages of publication: 8088 - 8092
• a: 9.1723 ± 0.0006 Å
• b: 13.1708 ± 0.0009 Å
• c: 20.2598 ± 0.0014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2447.5 ± 0.3 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 2 K
• Number of distinct elements: 3
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.028
• Residual factor for significantly intense reflections: 0.0253
• Weighted residual factors for significantly intense reflections: 0.0654
• Weighted residual factors for all reflections included in the refinement: 0.0665
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No