Information card for entry 4119191

Structure parameters

• Formula: C23 H28 O5
• Calculated formula: C23 H28 O5
• SMILES: O1[C@@]([C@H]2CC[C@@](O)([C@H]3Oc4c([C@@H]23)c1cc(c4C=O)C=O)C)(CCC=C(C)C)C.O1[C@]([C@@H]2CC[C@](O)([C@@H]3Oc4c([C@H]23)c1cc(c4C=O)C=O)C)(CCC=C(C)C)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: 5.4428 ± 0.0003 Å
• b: 9.2903 ± 0.0005 Å
• c: 19.7811 ± 0.001 Å
• α: 87.538 ± 0.002°
• β: 85.332 ± 0.002°
• γ: 85.189 ± 0.002°
• Cell volume: 992.75 ± 0.09 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0565
• Residual factor for significantly intense reflections: 0.0526
• Weighted residual factors for significantly intense reflections: 0.1506
• Weighted residual factors for all reflections included in the refinement: 0.155
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No