Information card for entry 2223273

Structure parameters

• Common name: 00110686-0308-c
• Chemical name: <i>trans</i>-4-(2-Amino-5-bromo-6-methylpyrimidin-4-ylamino)-1- methylcyclohexanol
• Formula: C12 H19 Br N4 O
• Calculated formula: C12 H19 Br N4 O
• SMILES: c1(nc(c(c(n1)NC1CCC(CC1)(C)O)Br)C)N
• Title of publication: <i>trans</i>-4-(2-Amino-5-bromo-6-methylpyrimidin-4-ylamino)-1-methylcyclohexanol
• Authors of publication: Hoffman, Jacqui E.; Cheng, Henry; Rheingold, Arnold L.; DiPasquale, Antonio; Yanovsky, Alex
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 10
• Pages of publication: o2374
• a: 9.9514 ± 0.0018 Å
• b: 7.1879 ± 0.0011 Å
• c: 19.566 ± 0.004 Å
• α: 90°
• β: 91.053 ± 0.003°
• γ: 90°
• Cell volume: 1399.3 ± 0.4 ų
• Cell temperature: 198 ± 2 K
• Ambient diffraction temperature: 198 ± 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: 0.058
• Residual factor for significantly intense reflections: 0.041
• Weighted residual factors for significantly intense reflections: 0.105
• Weighted residual factors for all reflections included in the refinement: 0.114
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes