Information card for entry 7113125

Structure parameters

• Formula: C29 H22 F6 O3
• Calculated formula: C29 H22 F6 O3
• SMILES: FC(F)(F)c1ccccc1/C=C/C(=C\1C(=O)C[C@H]([C@@H]1c1ccccc1C(F)(F)F)c1ccc(OC)cc1)O.FC(F)(F)c1ccccc1/C=C/C(=C\1C(=O)C[C@@H]([C@H]1c1ccccc1C(F)(F)F)c1ccc(OC)cc1)O
• Title of publication: Stereoselective synthesis of spirocyclopentanones via N-heterocyclic carbene-catalyzed reactions of enals and dienones
• Authors of publication: Nair, Vijay; Babu, Beneesh Pattoorpadi; Vellalath, Sreekumar; Suresh, Eringathodi
• Journal of publication: Chemical Communications (Cambridge, United Kingdom)
• Year of publication: 2008
• Journal issue: 6
• Pages of publication: 747 - 749
• a: 8.36 ± 0.003 Å
• b: 10.923 ± 0.003 Å
• c: 14.1 ± 0.004 Å
• α: 75.738 ± 0.005°
• β: 78.758 ± 0.005°
• γ: 81.972 ± 0.005°
• Cell volume: 1218.2 ± 0.7 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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 all reflections: 0.1006
• Residual factor for significantly intense reflections: 0.0622
• Weighted residual factors for significantly intense reflections: 0.155
• Weighted residual factors for all reflections included in the refinement: 0.1891
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Duplicate of: 7102877
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No