Information card for entry 1507455

Structure parameters

• Formula: C22 H38 O7
• Calculated formula: C22 H38 O7
• SMILES: O=C(O)[C@@H]1O[C@@]2(O[C@H](C[C@H](C2)C)[C@H](OC(=O)CC(C)C)[C@@H](CCO)C)C[C@H](C1)C
• Title of publication: Relative and Absolute Stereochemistry of the Didemnaketals, Metabolites of a Palauan Ascidian,Didemnumsp.
• Authors of publication: Salomon, Christine E.; Williams, David H.; Lobkovsky, Emil; Clardy, Jon C.; Faulkner, D. John
• Journal of publication: Organic Letters
• Year of publication: 2002
• Journal volume: 4
• Journal issue: 10
• Pages of publication: 1699
• a: 9.322 ± 0.002 Å
• b: 9.454 ± 0.002 Å
• c: 27.584 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2431 ± 0.8 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0742
• Residual factor for significantly intense reflections: 0.054
• Weighted residual factors for all reflections: 0.1493
• Weighted residual factors for significantly intense reflections: 0.1332
• Goodness-of-fit parameter for all reflections: 1.042
• Goodness-of-fit parameter for significantly intense reflections: 1.082
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No