Information card for entry 4024853

Structure parameters

• Formula: C7 H11 F5 O2
• Calculated formula: C7 H11 F5 O2
• SMILES: C([C@H]([C@@H](C(F)[C@@H]([C@H](CO)F)F)F)F)O
• 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: 9.332 ± 0.003 Å
• b: 20.815 ± 0.007 Å
• c: 4.4127 ± 0.0014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 857.2 ± 0.5 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 2 K
• Number of distinct elements: 4
• Space group number: 62
• Hermann-Mauguin space group symbol: P n m a
• Hall space group symbol: -P 2ac 2n
• Residual factor for all reflections: 0.2049
• Residual factor for significantly intense reflections: 0.1595
• Weighted residual factors for significantly intense reflections: 0.3786
• Weighted residual factors for all reflections included in the refinement: 0.4403
• Goodness-of-fit parameter for all reflections included in the refinement: 1.926
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No