Information card for entry 2017862

Structure parameters

• Chemical name: 2-Cyano-<i>N</i>-(4,6-dimethoxypyrimidin-2-yl)acetamide
• Formula: C9 H10 N4 O3
• Calculated formula: C9 H10 N4 O3
• SMILES: n1c(nc(cc1OC)OC)NC(=O)CC#N
• Title of publication: 2-Cyano-<i>N</i>-(4,6-dimethoxypyrimidin-2-yl)acetamide: complex sheets built from N—H···O and C—H···O hydrogen bonds
• Authors of publication: Gálvez, Jaime A.; Quiroga, Jairo; Cobo, Justo; Glidewell, Christopher
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 10
• Pages of publication: o521 - o523
• a: 4.176 ± 0.0006 Å
• b: 11.296 ± 0.002 Å
• c: 12.07 ± 0.003 Å
• α: 116.929 ± 0.015°
• β: 90.478 ± 0.013°
• γ: 95.767 ± 0.015°
• Cell volume: 504.13 ± 0.18 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: 0.0974
• Residual factor for significantly intense reflections: 0.0583
• Weighted residual factors for significantly intense reflections: 0.1413
• Weighted residual factors for all reflections included in the refinement: 0.1626
• Goodness-of-fit parameter for all reflections included in the refinement: 1.096
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes