Information card for entry 2016359

Structure parameters

• Chemical name: (<i>E</i>)-3-{2-Amino-4-ethoxy-6-[<i>N</i>-(4-methoxyphenyl)-N- methylamino]pyrimidin-5-yl}-1-phenylprop-2-en-1-one
• Formula: C23 H24 N4 O3
• Calculated formula: C23 H24 N4 O3
• SMILES: O(c1nc(nc(N(c2ccc(OC)cc2)C)c1/C=C/C(=O)c1ccccc1)N)CC
• Title of publication: (<i>E</i>)-3-{2-Amino-4-ethoxy-6-[<i>N</i>-(4-methoxyphenyl)-<i>N</i>-methylamino]pyrimidin-5-yl}-1-phenylprop-2-en-1-one: a boat-shaped pyrimidine ring and a chain of hydrogen-bonded <i>R</i>^4^~2~(8) and <i>R</i>^2^~2~(20) rings
• Authors of publication: Trilleras, Jorge; Quiroga, Jairo; Low, John N.; Cobo, Justo; Glidewell, Christopher
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 12
• Pages of publication: o758 - o760
• a: 10.1975 ± 0.0014 Å
• b: 10.959 ± 0.002 Å
• c: 11.046 ± 0.002 Å
• α: 94.079 ± 0.016°
• β: 109.845 ± 0.011°
• γ: 113.339 ± 0.01°
• Cell volume: 1035.5 ± 0.3 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.0836
• Residual factor for significantly intense reflections: 0.047
• Weighted residual factors for significantly intense reflections: 0.0968
• Weighted residual factors for all reflections included in the refinement: 0.113
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes