Information card for entry 4135206

Structure parameters

• Formula: C18 H15 Br F2 N4 O2
• Calculated formula: C18 H15 Br F2 N4 O2
• SMILES: Brc1ccc(c2nnn([C@H](C(F)(F)c3ccc(N(=O)=O)cc3)CC)c2)cc1
• Title of publication: Catalytic Enantioselective Synthesis of Difluorinated Alkyl Bromides.
• Authors of publication: Levin, Mark D.; Ovian, John M.; Read, Jacquelyne A.; Sigman, Matthew S.; Jacobsen, Eric N.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2020
• Journal volume: 142
• Journal issue: 35
• Pages of publication: 14831 - 14837
• a: 12.6771 ± 0.0015 Å
• b: 5.6603 ± 0.0007 Å
• c: 13.2825 ± 0.0015 Å
• α: 90°
• β: 112.322 ± 0.0018°
• γ: 90°
• Cell volume: 881.68 ± 0.18 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0683
• Residual factor for significantly intense reflections: 0.0505
• Weighted residual factors for significantly intense reflections: 0.1106
• Weighted residual factors for all reflections included in the refinement: 0.1193
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No