Information card for entry 2020335

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 (1/1)
• Formula: C5 H6 Br N3 O
• Calculated formula: C5 H6 Br N3 O
• SMILES: [nH]1c(N)nc(=O)c(Br)c1C
• 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: 9.8154 ± 0.0013 Å
• b: 9.9532 ± 0.0008 Å
• c: 14.344 ± 0.002 Å
• α: 90°
• β: 108.021 ± 0.011°
• γ: 90°
• Cell volume: 1332.6 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• 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: 0.0912
• Residual factor for significantly intense reflections: 0.0762
• Weighted residual factors for significantly intense reflections: 0.2178
• Weighted residual factors for all reflections included in the refinement: 0.2283
• Goodness-of-fit parameter for all reflections included in the refinement: 1.078
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes