Information card for entry 4026588

Structure parameters

• Formula: C21 H30 O3
• Calculated formula: C21 H30 O3
• SMILES: C1C[C@@H]([C@H]2C[C@H]([C@@H](CC[C@@H]([C@@H]12)CO)OC(=O)c1ccccc1)C)C.C1C[C@H]([C@@H]2C[C@@H]([C@H](CC[C@H]([C@H]12)CO)OC(=O)c1ccccc1)C)C
• Title of publication: Synthetic Studies on Dicyclopenta[a,d]cyclooctane Terpenoids: Construction of the Core Structure of Fusicoccins and Ophiobolins on the Route Involving a Wagner-Meerwein Rearrangement
• Authors of publication: Michał Michalak; Karol Michalak; Zofia Urbanczyk-Lipkowska; Jerzy Wicha
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2011
• Journal volume: 76
• Pages of publication: 7497 - 7509
• a: 16.607 ± 0.003 Å
• b: 5.175 ± 0.001 Å
• c: 21.855 ± 0.004 Å
• α: 90°
• β: 90.73 ± 0.03°
• γ: 90°
• Cell volume: 1878.1 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.2426
• Residual factor for significantly intense reflections: 0.0656
• Weighted residual factors for significantly intense reflections: 0.1422
• Weighted residual factors for all reflections included in the refinement: 0.1883
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No