Information card for entry 1507542

Structure parameters

• Chemical name: 6'-hydroxy-4',4,6-trimethylpyrimidin-2,2'-ylamine
• Formula: C11 H13 N5 O
• Calculated formula: C11 H13 N5 O
• SMILES: O=c1[nH]c(nc(c1)C)Nc1nc(cc(n1)C)C
• Title of publication: A Multiple Hydrogen-Bond Scaffold Based on Dipyrimidin-2-ylamine
• Authors of publication: Söntjens, Serge H. M; Meijer, Joris T.; Kooijman, Huub; Spek, Anthony L.; van Genderen, Marcel H. P.; Sijbesma, Rint P.; Meijer, E. W.
• Journal of publication: Organic Letters
• Year of publication: 2001
• Journal volume: 3
• Journal issue: 24
• Pages of publication: 3887
• a: 7.636 ± 0.001 Å
• b: 11.124 ± 0.002 Å
• c: 14.903 ± 0.003 Å
• α: 71.179 ± 0.01°
• β: 79.323 ± 0.01°
• γ: 78.471 ± 0.01°
• Cell volume: 1164 ± 0.4 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0805
• Residual factor for significantly intense reflections: 0.0459
• Weighted residual factors for significantly intense reflections: 0.1066
• Weighted residual factors for all reflections included in the refinement: 0.12
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKa
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No