Information card for entry 1502439

Structure parameters

• Formula: C32 H25 F O4
• Calculated formula: C32 H25 F O4
• SMILES: [C@@H]1([C@H](C(=C(c2ccccc2)OC1=O)C(=O)c1ccccc1)c1cc(ccc1)OC)Cc1cc(ccc1)F.[C@H]1([C@@H](C(=C(c2ccccc2)OC1=O)C(=O)c1ccccc1)c1cc(ccc1)OC)Cc1cc(ccc1)F
• Title of publication: Enantioselective Diels-Alder reactions of enals and alkylidene diketones catalyzed by N-heterocyclic carbenes.
• Authors of publication: Fang, Xinqiang; Chen, Xingkuan; Chi, Yonggui Robin
• Journal of publication: Organic letters
• Year of publication: 2011
• Journal volume: 13
• Journal issue: 17
• Pages of publication: 4708 - 4711
• a: 25.2131 ± 0.0009 Å
• b: 10.2122 ± 0.0004 Å
• c: 9.6812 ± 0.0003 Å
• α: 90°
• β: 92.312 ± 0.002°
• γ: 90°
• Cell volume: 2490.7 ± 0.15 ų
• Cell temperature: 103 ± 2 K
• Ambient diffraction temperature: 103 ± 2 K
• Number of distinct elements: 4
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0521
• Residual factor for significantly intense reflections: 0.0402
• Weighted residual factors for significantly intense reflections: 0.1046
• Weighted residual factors for all reflections included in the refinement: 0.1232
• Goodness-of-fit parameter for all reflections included in the refinement: 1.109
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No