Information card for entry 2223470

Structure parameters

• Common name: 4-bromo-3-oxauracil
• Chemical name: 4-Bromo-2<i>H</i>-1,3-oxazine-2,6(3<i>H</i>)-dione
• Formula: C4 H2 Br N O3
• Calculated formula: C4 H2 Br N O3
• Title of publication: 4-Bromo-2<i>H</i>-1,3-oxazine-2,6(3<i>H</i>)-dione
• Authors of publication: Parrish, Damon; Tivitmahaisoon, Parcharee; Rehberg, Gretchen M.; Kastner, Margaret E.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 10
• Pages of publication: o2355
• a: 7.8913 ± 0.0012 Å
• b: 11.8481 ± 0.0016 Å
• c: 12.264 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1146.6 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 18
• Hermann-Mauguin space group symbol: P 2 21 21
• Hall space group symbol: P 2bc 2
• Residual factor for all reflections: 0.055
• Residual factor for significantly intense reflections: 0.038
• Weighted residual factors for significantly intense reflections: 0.0881
• Weighted residual factors for all reflections included in the refinement: 0.0924
• Goodness-of-fit parameter for all reflections included in the refinement: 0.946
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes