Information card for entry 2020337

Structure parameters

• Chemical name: 2-amino-5-bromo-6-methylpyrimidin-4(3<i>H</i>)-one‒2-amino-5-bromo-6-methylpyrimidin-4(1<i>H</i>)-one‒2-amino-6-chloropyrimidin-4(3<i>H</i>)-one (0.635/1/0.365)
• Formula: C9.64 H11.27 Br1.64 Cl0.37 N6 O2
• Calculated formula: C9.635 H11.27 Br1.635 Cl0.365 N6 O2
• Title of publication: 6-Chloroisocytosine and 5-bromo-6-methylisocytosine: again, one or two tautomers present in the same crystal?
• Authors of publication: Gerhardt, Valeska; Bolte, Michael
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2016
• Journal volume: 72
• Journal issue: 1
• Pages of publication: 84 - 93
• a: 9.27 ± 0.005 Å
• b: 11.423 ± 0.004 Å
• c: 12.559 ± 0.007 Å
• α: 90°
• β: 98.61 ± 0.04°
• γ: 90°
• Cell volume: 1314.9 ± 1.1 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• 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: 0.1008
• Residual factor for significantly intense reflections: 0.0926
• Weighted residual factors for significantly intense reflections: 0.1987
• Weighted residual factors for all reflections included in the refinement: 0.2021
• Goodness-of-fit parameter for all reflections included in the refinement: 1.194
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes