Information card for entry 4024854

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: 6.363 ± 0.003 Å
• b: 7.681 ± 0.003 Å
• c: 23.808 ± 0.009 Å
• α: 90°
• β: 95.68 ± 0.03°
• γ: 90°
• Cell volume: 1157.8 ± 0.8 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.245
• Residual factor for significantly intense reflections: 0.194
• Weighted residual factors for significantly intense reflections: 0.4657
• Weighted residual factors for all reflections included in the refinement: 0.4947
• Goodness-of-fit parameter for all reflections included in the refinement: 1.61
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No