Information card for entry 2215548

Structure parameters

• Chemical name: Methyl 4-(4-fluorophenyl)-6-isopropyl-2-(methylamino)pyrimidine-5-carboxylate
• Formula: C16 H18 F N3 O2
• Calculated formula: C16 H18 F N3 O2
• SMILES: Fc1ccc(cc1)c1nc(nc(C(C)C)c1C(=O)OC)NC
• Title of publication: Methyl 4-(4-fluorophenyl)-6-isopropyl-2-(methylamino)pyrimidine-5-carboxylate
• Authors of publication: He, Wei; Sun, Hong-Shun; Xu, Ye-ming; Tang, Shi-gui; Guo, Cheng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 10
• Pages of publication: o4157 - o4157
• a: 12.9 ± 0.003 Å
• b: 8.675 ± 0.0017 Å
• c: 14.775 ± 0.003 Å
• α: 90°
• β: 102.51 ± 0.03°
• γ: 90°
• Cell volume: 1614.2 ± 0.6 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 5
• 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: 0.166
• Residual factor for significantly intense reflections: 0.089
• Weighted residual factors for significantly intense reflections: 0.1696
• Weighted residual factors for all reflections included in the refinement: 0.2008
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes