Information card for entry 2222431

Structure parameters

• Chemical name: 4-Methyl-3-[4-(3-pyridyl)pyrimidin-2-yloxy]aniline
• Formula: C16 H14 N4 O
• Calculated formula: C16 H14 N4 O
• SMILES: O(c1c(C)ccc(N)c1)c1nc(ccn1)c1cnccc1
• Title of publication: 4-Methyl-3-[4-(3-pyridyl)pyrimidin-2-yloxy]aniline
• Authors of publication: Tang, Shi-Gui; Yang, Cheng-Long; Chen, Jun-Hua; Bi, Sheng; Guo, Cheng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 7
• Pages of publication: o1707
• a: 8.58 ± 0.0017 Å
• b: 20.36 ± 0.004 Å
• c: 8.078 ± 0.0016 Å
• α: 90°
• β: 98.29 ± 0.03°
• γ: 90°
• Cell volume: 1396.4 ± 0.5 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.107
• Residual factor for significantly intense reflections: 0.0609
• Weighted residual factors for significantly intense reflections: 0.1428
• Weighted residual factors for all reflections included in the refinement: 0.1703
• Goodness-of-fit parameter for all reflections included in the refinement: 1.011
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes