Information card for entry 1549434

Structure parameters

• Formula: C8 H12 Br N O2
• Calculated formula: C8 H12 Br N O2
• Title of publication: Synthesis and applications of highly functionalized 1-halo-3-substituted bicyclo[1.1.1]pentanes.
• Authors of publication: Caputo, Dimitri F. J.; Arroniz, Carlos; Dürr, Alexander B; Mousseau, James J.; Stepan, Antonia F.; Mansfield, Steven J.; Anderson, Edward A.
• Journal of publication: Chemical science
• Year of publication: 2018
• Journal volume: 9
• Journal issue: 23
• Pages of publication: 5295 - 5300
• a: 7.0213 ± 0.0003 Å
• b: 11.7894 ± 0.0005 Å
• c: 12.2156 ± 0.0005 Å
• α: 72.797 ± 0.004°
• β: 86.293 ± 0.004°
• γ: 89.879 ± 0.003°
• Cell volume: 963.76 ± 0.07 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0378
• Residual factor for significantly intense reflections: 0.0328
• Weighted residual factors for all reflections: 0.0875
• Weighted residual factors for significantly intense reflections: 0.0824
• Weighted residual factors for all reflections included in the refinement: 0.0875
• Goodness-of-fit parameter for all reflections included in the refinement: 1.008
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No