Information card for entry 1545400

Structure parameters

• Formula: C19 H15 F3 N2 O6
• Calculated formula: C19 H15 F3 N2 O6
• SMILES: FC(F)(F)c1ccc(c2c3[C@H]4ON=C(N(=O)=O)[C@H](O4)Cc3c(OC)c(OC)c2)cc1.FC(F)(F)c1ccc(c2c3[C@@H]4ON=C(N(=O)=O)[C@@H](O4)Cc3c(OC)c(OC)c2)cc1
• Title of publication: Construction of Nitrated Benzo[3.3.1]bicyclic Acetal/Ketal Core via Nitration of o-Carbonyl Allylbenzenes.
• Authors of publication: Chan, Chieh-Kai; Tsai, Yu-Lin; Chang, Meng-Yang
• Journal of publication: Organic letters
• Year of publication: 2017
• Journal volume: 19
• Journal issue: 6
• Pages of publication: 1358 - 1361
• a: 9.364 ± 0.006 Å
• b: 9.834 ± 0.004 Å
• c: 11.19 ± 0.005 Å
• α: 109.122 ± 0.009°
• β: 91.307 ± 0.011°
• γ: 110.73 ± 0.009°
• Cell volume: 899.3 ± 0.8 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0873
• Residual factor for significantly intense reflections: 0.0583
• Weighted residual factors for significantly intense reflections: 0.144
• Weighted residual factors for all reflections included in the refinement: 0.1632
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No