Information card for entry 7152893

Structure parameters

• Formula: C37 H42 F O7.5 S2
• Calculated formula: C37 H42 F O7.5 S2
• SMILES: S(=O)(=O)(C1(S(=O)(=O)c2ccccc2)Cc2c(C=C3C(=O)O[C@@H](O[C@H]4[C@@H](CC[C@H](C4)C)C(C)C)[C@H]13)cc(F)cc2)c1ccccc1.O(CC)CC
• 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: 12.3385 ± 0.0001 Å
• b: 13.7101 ± 0.0002 Å
• c: 41.224 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6973.54 ± 0.14 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: 0.0291
• Residual factor for significantly intense reflections: 0.0284
• Weighted residual factors for significantly intense reflections: 0.076
• Weighted residual factors for all reflections included in the refinement: 0.0765
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No