Information card for entry 4032617

Structure parameters

• Formula: C19 H16 F3 O3
• Calculated formula: C19 H16 F3 O3
• SMILES: FC1(F)c2c3c(ccc2C2=C([C@](O)([C@@H](F)O2)C)C1=O)C(C)(C)CCC3.FC1(F)c2c3c(ccc2C2=C([C@@](O)([C@H](F)O2)C)C1=O)C(C)(C)CCC3
• Title of publication: Difluorination of Furonaphthoquinones.
• Authors of publication: Li, Jie; Xue, Yu; Fan, Zhoulong; Ding, Chunyong; Zhang, Ao
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2017
• Journal volume: 82
• Journal issue: 14
• Pages of publication: 7388 - 7393
• a: 12.3744 ± 0.0002 Å
• b: 17.1213 ± 0.0004 Å
• c: 7.8002 ± 0.0002 Å
• α: 90°
• β: 98.987 ± 0.001°
• γ: 90°
• Cell volume: 1632.31 ± 0.06 ų
• Cell temperature: 173.1 K
• Ambient diffraction temperature: 173.01 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0516
• Residual factor for significantly intense reflections: 0.0489
• Weighted residual factors for significantly intense reflections: 0.1452
• Weighted residual factors for all reflections included in the refinement: 0.1492
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No