Information card for entry 4033006

Structure parameters

• Formula: C15 H11 F2 N O4
• Calculated formula: C15 H11 F2 N O4
• SMILES: FC1([C@H](c2c(N(=O)=O)cccc2)[C@H](O)c2c(O1)cccc2)F.FC1([C@@H](c2c(N(=O)=O)cccc2)[C@@H](O)c2c(O1)cccc2)F
• Title of publication: Synthesis of 2,2-Difluorinated 4-Isoflavanols/4-Thioisoflavanols via a Base-Catalyzed [4 + 2] Annulation Reaction of gem-Difluoroolefins.
• Authors of publication: Li, Jiaheng; Xu, Cong; Wei, Na; Wang, Mang
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2017
• Journal volume: 82
• Journal issue: 21
• Pages of publication: 11348 - 11357
• a: 11.9896 ± 0.0014 Å
• b: 8.0336 ± 0.0009 Å
• c: 14.0539 ± 0.0016 Å
• α: 90°
• β: 98.25 ± 0.002°
• γ: 90°
• Cell volume: 1339.7 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.055
• Residual factor for significantly intense reflections: 0.044
• Weighted residual factors for significantly intense reflections: 0.1129
• Weighted residual factors for all reflections included in the refinement: 0.1207
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No