Information card for entry 4032615

Structure parameters

• Formula: C19 H18 F2 O2
• Calculated formula: C19 H18 F2 O2
• SMILES: FC1(F)c2c3c(C(CCC3)(C)C)ccc2c2occ(c2C1=O)C
• 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: 8.2959 ± 0.0002 Å
• b: 8.2959 ± 0.0002 Å
• c: 45.7622 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3149.44 ± 0.13 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 K
• Number of distinct elements: 4
• Space group number: 96
• Hermann-Mauguin space group symbol: P 43 21 2
• Hall space group symbol: P 4nw 2abw
• Residual factor for all reflections: 0.0343
• Residual factor for significantly intense reflections: 0.0318
• Weighted residual factors for significantly intense reflections: 0.076
• Weighted residual factors for all reflections included in the refinement: 0.0774
• Goodness-of-fit parameter for all reflections included in the refinement: 1.073
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No