Information card for entry 2009945

Structure parameters

• Chemical name: 1-acetoxy-4-tert-butyl-8-pentafluorophenyl-7-oxabicyclo[4.2.0]octane
• Formula: C19 H21 F5 O3
• Calculated formula: C19 H21 F5 O3
• SMILES: Fc1c([C@H]2O[C@@H]3C[C@@H](CC[C@]23OC(=O)C)C(C)(C)C)c(F)c(F)c(F)c1F
• Title of publication: Product of a Paterno–Büchi reaction of pentafluorobenzaldehyde and 4-<i>tert</i>-butyl-1-acetoxycyclohexene
• Authors of publication: Brock, Carolyn Pratt; Lloyd, Michael A.; Sundar Vasudevan; Watt, David S.; Hiroyuki Morita
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1994
• Journal volume: 50
• Journal issue: 8
• Pages of publication: 1345 - 1347
• a: 6.2145 ± 0.0009 Å
• b: 11.5961 ± 0.0009 Å
• c: 12.885 ± 0.0011 Å
• α: 101.31 ± 0.007°
• β: 92.588 ± 0.009°
• γ: 91.661 ± 0.008°
• Cell volume: 908.9 ± 0.17 ų
• Cell temperature: 295 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for significantly intense reflections: 0.047
• Weighted residual factors for significantly intense reflections: 0.04
• Goodness-of-fit parameter for significantly intense reflections: 1.72
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No