Information card for entry 1543181

Structure parameters

• Formula: C16 H11 Br N2 O3
• Calculated formula: C16 H11 Br N2 O3
• SMILES: C(=O)(c1ccc(cc1)N(=O)=O)N1CC=Cc2cc(Br)ccc12
• Title of publication: Iridium-catalyzed selective 1,2-hydrosilylation of N-heterocycles
• Authors of publication: Jeong, Jinseong; Park, Sehoon; Chang, Sukbok
• Journal of publication: Chem. Sci.
• Year of publication: 2016
• Journal volume: 7
• Journal issue: 8
• Pages of publication: 5362
• a: 7.593 ± 0.003 Å
• b: 11.744 ± 0.004 Å
• c: 16.592 ± 0.005 Å
• α: 90°
• β: 99.277 ± 0.007°
• γ: 90°
• Cell volume: 1460.2 ± 0.9 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0885
• Residual factor for significantly intense reflections: 0.0416
• Weighted residual factors for significantly intense reflections: 0.0813
• Weighted residual factors for all reflections included in the refinement: 0.1074
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No