Information card for entry 7156067

Structure parameters

• Common name: Marek135 (Jian Qiang Huang)
• Formula: C16 H13 Br F N O4
• Calculated formula: C16 H13 Br F N O4
• SMILES: Brc1ccc(c(N(=O)=O)c1)C(=O)OC[C@@](F)(C)c1ccccc1
• Title of publication: Electrophilic fluorination of stereodefined disubstituted silyl ketene hemiaminals en route to tertiary α-fluorinated carbonyl derivatives.
• Authors of publication: Huang, Jian Qiang; Nairoukh, Zackaria; Marek, Ilan
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2018
• Journal volume: 16
• Journal issue: 7
• Pages of publication: 1079 - 1082
• a: 29.849 ± 0.0002 Å
• b: 7.002 ± 0.0002 Å
• c: 7.688 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1606.81 ± 0.17 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 18
• Hermann-Mauguin space group symbol: P 21 21 2
• Hall space group symbol: P 2 2ab
• Residual factor for all reflections: 0.058
• Residual factor for significantly intense reflections: 0.0485
• Weighted residual factors for significantly intense reflections: 0.1317
• Weighted residual factors for all reflections included in the refinement: 0.1449
• Goodness-of-fit parameter for all reflections included in the refinement: 1.122
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No