Information card for entry 1556040

Structure parameters

• Formula: C22 H26 O4 S
• Calculated formula: C22 H26 O4 S
• SMILES: S(=O)(=O)(OCC1C=C=CCCCc2oc(cc2)CCC1)c1ccc(cc1)C
• Title of publication: Access to a Guanacastepene and Cortistatin-Related Skeleton via Ethynyl Lactone Ireland-Claisen Rearrangement and Transannular (4 + 3)-Cycloaddition of an Azatrimethylenemethane Diyl.
• Authors of publication: Zhurakovskyi, Oleksandr; Ellis, Sam R.; Thompson, Amber L.; Robertson, Jeremy
• Journal of publication: Organic letters
• Year of publication: 2017
• Journal volume: 19
• Journal issue: 8
• Pages of publication: 2174 - 2177
• a: 5.5413 ± 0.0001 Å
• b: 15.8031 ± 0.0003 Å
• c: 45.3572 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3971.92 ± 0.14 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0456
• Residual factor for significantly intense reflections: 0.0389
• Weighted residual factors for all reflections: 0.1036
• Weighted residual factors for significantly intense reflections: 0.0908
• Weighted residual factors for all reflections included in the refinement: 0.1036
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9967
• Diffraction radiation wavelength: 0.6889 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No