Information card for entry 4022767

Structure parameters

• Formula: C16 H22 O6
• Calculated formula: C16 H22 O6
• SMILES: C1(=O)[C@]2(C(=O)OC)CCC(=C(C)[C@@H]2CO1)[C@@H]1COC(C)(C)O1
• Title of publication: Studies on the Synthesis of (-)-Gymnodimine. Subunit Synthesis and Coupling
• Authors of publication: James D. White; Laura Quaranta; Guoqiang Wang
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2007
• Journal volume: 72
• Pages of publication: 1717 - 1728
• a: 9.4202 ± 0.0008 Å
• b: 6.8832 ± 0.0006 Å
• c: 12.5381 ± 0.0009 Å
• α: 90°
• β: 101.54 ± 0.009°
• γ: 90°
• Cell volume: 796.55 ± 0.11 ų
• Cell temperature: 290 ± 2 K
• Ambient diffraction temperature: 290 ± 2 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0334
• Residual factor for significantly intense reflections: 0.0331
• Weighted residual factors for significantly intense reflections: 0.0874
• Weighted residual factors for all reflections included in the refinement: 0.0878
• Goodness-of-fit parameter for all reflections included in the refinement: 1.078
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No