Information card for entry 4109688

Structure parameters

• Formula: C16 H14 Br N O5
• Calculated formula: C16 H14 Br N O5
• Title of publication: Synthesis of Tetra-ortho-substituted, Phosphorus-Containing and Carbonyl-Containing Biaryls Utilizing a Diels-Alder Approach
• Authors of publication: Bradley O. Ashburn; Rich G. Carter; Lev N. Zakharov
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2007
• Journal volume: 129
• Pages of publication: 9109 - 9116
• a: 17.8051 ± 0.0019 Å
• b: 7.8616 ± 0.0009 Å
• c: 11.3272 ± 0.0012 Å
• α: 90°
• β: 100.09 ± 0.002°
• γ: 90°
• Cell volume: 1561 ± 0.3 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 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: 0.0504
• Residual factor for significantly intense reflections: 0.0409
• Weighted residual factors for significantly intense reflections: 0.0953
• Weighted residual factors for all reflections included in the refinement: 0.0983
• Goodness-of-fit parameter for all reflections included in the refinement: 1.153
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No