Information card for entry 2238633

Structure parameters

• Chemical name: <i>tert</i>-Butyl 4-{[2-amino-4-(2-hydroxyphenyl)pyrimidin-5-yl]methyl}piperazine-1-carboxylate
• Formula: C20 H27 N5 O3
• Calculated formula: C20 H27 N5 O3
• SMILES: O=C(N1CCN(CC1)Cc1cnc(nc1c1ccccc1O)N)OC(C)(C)C
• Title of publication: <i>tert</i>-Butyl 4-{[2-amino-4-(2-hydroxyphenyl)pyrimidin-5-yl]methyl}piperazine-1-carboxylate
• Authors of publication: Gajera, Nilesh N.; Patel, Mukesh C.; Jotani, Mukesh M.; Tiekink, Edward R. T.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 10
• Pages of publication: o1577 - o1578
• a: 6.1925 ± 0.0002 Å
• b: 8.2636 ± 0.0002 Å
• c: 40.7287 ± 0.0011 Å
• α: 90°
• β: 93.513 ± 0.002°
• γ: 90°
• Cell volume: 2080.27 ± 0.1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• 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: 0.0778
• Residual factor for significantly intense reflections: 0.0497
• Weighted residual factors for significantly intense reflections: 0.1258
• Weighted residual factors for all reflections included in the refinement: 0.1413
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No