Information card for entry 4107996

Structure parameters

• Formula: C16 H14 Br N O3
• Calculated formula: C16 H14 Br N O3
• SMILES: Brc1ccc(cc1)c1cc(nc(C)c1C(=O)C)C(=O)OC
• Title of publication: One-Pot Synthesis of Highly Functionalized Pyridines via a Rhodium Carbenoid Induced Ring Expansion of Isoxazoles
• Authors of publication: James R. Manning; Huw M. L. Davies
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2008
• Journal volume: 130
• Pages of publication: 8602 - 8603
• a: 7.215 ± 0.0008 Å
• b: 10.9179 ± 0.0012 Å
• c: 19.254 ± 0.002 Å
• α: 90°
• β: 94.616 ± 0.002°
• γ: 90°
• Cell volume: 1511.8 ± 0.3 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 1 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0386
• Residual factor for significantly intense reflections: 0.0338
• Weighted residual factors for significantly intense reflections: 0.0906
• Weighted residual factors for all reflections included in the refinement: 0.0937
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No