Information card for entry 1546622

Structure parameters

• Formula: C16 H13 N3 O5
• Calculated formula: C16 H13 N3 O5
• SMILES: n1(c(=O)c(cc(c1)N(=O)=O)N(=O)=O)[C@H](CCc1ccccc1)C#C
• Title of publication: Enantioselective Propargylic [1,3]-Rearrangements: Copper-Catalyzed O-to-N Migrations Toward C‒N Bond Formation
• Authors of publication: Cheng, Li-Jie; Brown, Alexander P., N.; Cordier, Christopher J.
• Journal of publication: Chem. Sci.
• Year of publication: 2017
• a: 7.2451 ± 0.00014 Å
• b: 9.38179 ± 0.00017 Å
• c: 10.91846 ± 0.00019 Å
• α: 90°
• β: 90.4932 ± 0.0016°
• γ: 90°
• Cell volume: 742.12 ± 0.02 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0341
• Residual factor for significantly intense reflections: 0.0293
• Weighted residual factors for significantly intense reflections: 0.0686
• Weighted residual factors for all reflections included in the refinement: 0.0727
• Goodness-of-fit parameter for all reflections included in the refinement: 1.093
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No