Information card for entry 4123865

Structure parameters

• Formula: C19 H15 Br2 N3 O2
• Calculated formula: C19 H15 Br2 N3 O2
• SMILES: Brc1ccc(c2nnn(C[C@@]3(OC(=O)CC3)c3ccc(Br)cc3)c2)cc1
• Title of publication: Versatile Enantioselective Synthesis of Functionalized Lactones via Copper-Catalyzed Radical Oxyfunctionalization of Alkenes.
• Authors of publication: Zhu, Rong; Buchwald, Stephen L.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2015
• Journal volume: 137
• Journal issue: 25
• Pages of publication: 8069 - 8077
• a: 7.1816 ± 0.0011 Å
• b: 11.0851 ± 0.0015 Å
• c: 21.848 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1739.3 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0428
• Residual factor for significantly intense reflections: 0.0326
• Weighted residual factors for significantly intense reflections: 0.0653
• Weighted residual factors for all reflections included in the refinement: 0.0683
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No