Information card for entry 2205903

Structure parameters

• Chemical name: 2-Amino-4-(4-chlorophenyl)-6-morpholinopyridine-3,5-dicarbonitrile
• Formula: C17 H14 Cl N5 O
• Calculated formula: C17 H14 Cl N5 O
• SMILES: Clc1ccc(c2c(c(nc(N3CCOCC3)c2C#N)N)C#N)cc1
• Title of publication: 2-Amino-4-(4-chlorophenyl)-6-morpholinopyridine-3,5-dicarbonitrile
• Authors of publication: Shu-Jiang Tu; Tuan-Jie Li; Song-Lei Zhu; Xiang Zou; Qian Wang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 6
• Pages of publication: o1883 - o1884
• a: 7.0484 ± 0.0015 Å
• b: 10.3371 ± 0.0019 Å
• c: 22.174 ± 0.004 Å
• α: 90°
• β: 98.547 ± 0.006°
• γ: 90°
• Cell volume: 1597.7 ± 0.5 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 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: 0.0502
• Residual factor for significantly intense reflections: 0.0409
• Weighted residual factors for significantly intense reflections: 0.0901
• Weighted residual factors for all reflections included in the refinement: 0.0952
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes