Information card for entry 7152892

Structure parameters

• Formula: C40 H48 F O9 S2
• Calculated formula: C37 H41 F O9 S2
• SMILES: S(=O)(=O)(C(S(=O)(=O)c1ccccc1)Cc1c([C@H](OC(=O)C)C2=C[C@@H](OC2=O)O[C@H]2[C@@H](CC[C@H](C2)C)C(C)C)cc(F)cc1)c1ccccc1
• Title of publication: Asymmetric synthesis of carbocycles: use of intramolecular conjugate displacement.
• Authors of publication: Sreedharan, Dinesh T.; Clive, Derrick L. J.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2013
• Journal volume: 11
• Journal issue: 19
• Pages of publication: 3128 - 3144
• a: 8.2366 ± 0.0002 Å
• b: 12.8102 ± 0.0003 Å
• c: 37.2684 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3932.28 ± 0.15 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0295
• Residual factor for significantly intense reflections: 0.0292
• Weighted residual factors for significantly intense reflections: 0.0789
• Weighted residual factors for all reflections included in the refinement: 0.0791
• Goodness-of-fit parameter for all reflections included in the refinement: 1.084
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No