Information card for entry 2225718

Structure parameters

• Chemical name: <i>N</i>-Butyl-4-methyl-6-phenylpyrimidin-2-amine
• Formula: C15 H19 N3
• Calculated formula: C15 H19 N3
• SMILES: n1c(nc(cc1c1ccccc1)C)NCCCC
• Title of publication: <i>N</i>-Butyl-4-methyl-6-phenylpyrimidin-2-amine
• Authors of publication: Fun, Hoong-Kun; Loh, Wan-Sin; Hazra, Anita; Goswami, Shyamaprosad
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 4
• Pages of publication: o866
• a: 13.4828 ± 0.0009 Å
• b: 5.1618 ± 0.0003 Å
• c: 22.8462 ± 0.0011 Å
• α: 90°
• β: 123.863 ± 0.003°
• γ: 90°
• Cell volume: 1320.29 ± 0.14 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 3
• 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: 0.0611
• Residual factor for significantly intense reflections: 0.0444
• Weighted residual factors for significantly intense reflections: 0.132
• Weighted residual factors for all reflections included in the refinement: 0.1696
• Goodness-of-fit parameter for all reflections included in the refinement: 1.146
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes