Information card for entry 4108513

Structure parameters

• Formula: C22 H33 F3 O6 S
• Calculated formula: C22 H33 F3 O6 S
• SMILES: [C@H]12[C@H](C(=O)C[C@H]3C([C@H](CC[C@]13C)OCOC)(C)C)[C@H](C(=C\OS(=O)(=O)C(F)(F)F)\CC2)C
• Title of publication: Total Synthesis of (+)-Cassaine via Transannular Diels-Alder Reaction
• Authors of publication: Serge Phoenix; Maddi Sridhar Reddy; Pierre Deslongchamps
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2008
• Journal volume: 130
• Pages of publication: 13989 - 13995
• a: 11.5849 ± 0.001 Å
• b: 12.337 ± 0.0011 Å
• c: 16.4652 ± 0.0015 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2353.3 ± 0.4 ų
• Cell temperature: 198 ± 2 K
• Ambient diffraction temperature: 198 ± 2 K
• Number of distinct elements: 5
• 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: 0.0375
• Residual factor for significantly intense reflections: 0.0321
• Weighted residual factors for significantly intense reflections: 0.083
• Weighted residual factors for all reflections included in the refinement: 0.0868
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No