Information card for entry 2016514

Structure parameters

• Chemical name: ethyl (E)-3-[2-amino-4,6-bis(dimethylamino)pyrimidin-5-yl]-2-cyanoacrylate
• Formula: C14 H20 N6 O2
• Calculated formula: C14 H20 N6 O2
• SMILES: O=C(OCC)/C(=C/c1c(nc(nc1N(C)C)N)N(C)C)C#N
• Title of publication: Hydrogen-bonded ribbons in ethyl (<i>E</i>)-3-[2-amino-4,6-bis(dimethylamino)pyrimidin-5-yl]-2-cyanoacrylate and 2-[(2-amino-4,6-di-1-piperidylpyrimidin-5-yl)methylene]malononitrile
• Authors of publication: Trilleras, Jorge; Low, John N.; Cobo, Justo; Marchal, Antonio; Glidewell, Christopher
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 3
• Pages of publication: o145 - o148
• a: 8.557 ± 0.0015 Å
• b: 9.893 ± 0.002 Å
• c: 9.9739 ± 0.0018 Å
• α: 87.534 ± 0.013°
• β: 77.251 ± 0.015°
• γ: 67.431 ± 0.014°
• Cell volume: 759.6 ± 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: 0.1692
• Residual factor for significantly intense reflections: 0.069
• Weighted residual factors for significantly intense reflections: 0.1667
• Weighted residual factors for all reflections included in the refinement: 0.2356
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes