Information card for entry 4024855

Structure parameters

• Formula: C21 H23 F5 O6 S2
• Calculated formula: C21 H23 F5 O6 S2
• SMILES: S(=O)(=O)(OC[C@H](F)[C@@H](F)C(F)[C@@H](F)[C@H](F)COS(=O)(=O)c1ccc(cc1)C)c1ccc(cc1)C
• Title of publication: Diastereoselective Synthesis of 2,3,4,5,6-Pentafluoroheptanes
• Authors of publication: Daniel Farran; Alexandra M. Z. Slawin; Peer Kirsch; David O'Hagan
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2009
• Journal volume: 74
• Pages of publication: 7168 - 7171
• a: 12.544 ± 0.004 Å
• b: 6.009 ± 0.002 Å
• c: 30.39 ± 0.009 Å
• α: 90°
• β: 93.885 ± 0.01°
• γ: 90°
• Cell volume: 2285.4 ± 1.3 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1948
• Residual factor for significantly intense reflections: 0.1507
• Weighted residual factors for significantly intense reflections: 0.4221
• Weighted residual factors for all reflections included in the refinement: 0.4478
• Goodness-of-fit parameter for all reflections included in the refinement: 1.133
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No