Information card for entry 4133643

Structure parameters

• Chemical name: halohydrin
• Formula: C17 H17 Br2 N3 O5
• Calculated formula: C17 H17 Br2 N3 O5
• Title of publication: Enantioselective Synthesis of Isocarbostyril Alkaloids and Analogs Using Catalytic Dearomative Functionalization of Benzene.
• Authors of publication: Bingham, Tanner W.; Hernandez, Lucas W.; Olson, Daniel G.; Svec, Riley L.; Hergenrother, Paul J.; Sarlah, David
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2019
• Journal volume: 141
• Journal issue: 1
• Pages of publication: 657 - 670
• a: 8.6131 ± 0.0002 Å
• b: 13.0876 ± 0.0004 Å
• c: 16.5039 ± 0.0005 Å
• α: 90°
• β: 97.683 ± 0.001°
• γ: 90°
• Cell volume: 1843.7 ± 0.09 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100.15 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: 0.024
• Residual factor for significantly intense reflections: 0.0203
• Weighted residual factors for significantly intense reflections: 0.0491
• Weighted residual factors for all reflections included in the refinement: 0.0503
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No