Information card for entry 4514140

Structure parameters

• Formula: C42 H30 F6 N2 O4
• Calculated formula: C42 H30 F6 N2 O4
• SMILES: FC(F)(F)c1cc(cc(C(F)(F)F)c1)COC(=O)[C@H]1C[C@]2(C(=NN(c3ccccc3)C2=O)c2ccccc2)[C@]2(O[C@H]2[C@@H]1c1ccccc1)c1ccccc1
• Title of publication: Lewis-Base-Catalyzed Asymmetric [3 + 3] Annulation Reaction of Morita‒Baylis‒Hillman Carbonates: Enantioselective Synthesis of Spirocyclohexenes
• Authors of publication: Yang, Wenjun; Sun, Wei; Zhang, Cheng; Wang, Qijun; Guo, Zhenyan; Mao, Biming; Liao, Jianning; Guo, Hongchao
• Journal of publication: ACS Catalysis
• Year of publication: 2017
• Journal volume: 7
• Journal issue: 5
• Pages of publication: 3142
• a: 8.8643 ± 0.0008 Å
• b: 17.5771 ± 0.0008 Å
• c: 22.5359 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3511.3 ± 0.4 ų
• Cell temperature: 106.3 K
• Ambient diffraction temperature: 106.3 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0383
• Residual factor for significantly intense reflections: 0.0363
• Weighted residual factors for significantly intense reflections: 0.0889
• Weighted residual factors for all reflections included in the refinement: 0.0906
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No