Information card for entry 4119189

Structure parameters

• Formula: C25 H32 O7
• Calculated formula: C25 H32 O7
• SMILES: CC(=CCC[C@@]1(C)[C@H]2[C@H]3c4c(cc(c(c4O[C@H]3[C@@](CC2)(C)O)C(=O)OC)C(=O)OC)O1)C.CC(=CCC[C@]1(C)[C@@H]2[C@@H]3c4c(cc(c(c4O[C@@H]3[C@](CC2)(C)O)C(=O)OC)C(=O)OC)O1)C
• Title of publication: Total Synthesis of (\±)-Bisabosqual A
• Authors of publication: Christopher W. am Ende; Zhou Zhou; Kathlyn A. Parker
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2013
• Journal volume: 135
• Pages of publication: 582 - 585
• a: 9.1263 ± 0.0002 Å
• b: 13.7512 ± 0.0004 Å
• c: 19.0619 ± 0.0005 Å
• α: 90°
• β: 102.681 ± 0.001°
• γ: 90°
• Cell volume: 2333.87 ± 0.11 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.075
• Residual factor for significantly intense reflections: 0.0569
• Weighted residual factors for significantly intense reflections: 0.1533
• Weighted residual factors for all reflections included in the refinement: 0.1675
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No