Information card for entry 2222728

Structure parameters

• Chemical name: <i>tert</i>-Butyl <i>N</i>-{4-methyl-3-[4-(3-pyridyl)pyrimidin-2- yloxy]phenyl}carbamate
• Formula: C21 H22 N4 O3
• Calculated formula: C21 H22 N4 O3
• SMILES: O(C(C)(C)C)C(=O)Nc1ccc(c(Oc2nc(ccn2)c2cccnc2)c1)C
• Title of publication: <i>tert</i>-Butyl <i>N</i>-{4-methyl-3-[4-(3-pyridyl)pyrimidin-2-yloxy]phenyl}carbamate
• Authors of publication: Tang, Shi-Gui; Wang, Jian-Qiang; Guo, Cheng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 8
• Pages of publication: o1849
• a: 9.951 ± 0.002 Å
• b: 10.733 ± 0.002 Å
• c: 11.577 ± 0.002 Å
• α: 114.74 ± 0.03°
• β: 107.14 ± 0.03°
• γ: 99.97 ± 0.03°
• Cell volume: 1008.6 ± 0.6 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 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: 0.0965
• Residual factor for significantly intense reflections: 0.0583
• Weighted residual factors for significantly intense reflections: 0.1569
• Weighted residual factors for all reflections included in the refinement: 0.1836
• Goodness-of-fit parameter for all reflections included in the refinement: 1.005
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes