Information card for entry 2209642

Structure parameters

• Chemical name: ethyl 2-ethoxy-1,6-dihydropyrimidine-5-carboxylate
• Formula: C9 H14 N2 O3
• Calculated formula: C9 H14 N2 O3
• SMILES: N1C(=NC=C(C1)C(=O)OCC)OCC
• Title of publication: Ethyl 2-ethoxy-1,6-dihydropyrimidine-5-carboxylate
• Authors of publication: Liu, Yu-Xiu; Zhao, Qi-Qi; Song, Hai-Bin; Wang, Qing-Min; Huang, Run-Qiu
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 7
• Pages of publication: o2599 - o2600
• a: 13.131 ± 0.008 Å
• b: 10.194 ± 0.007 Å
• c: 7.94 ± 0.005 Å
• α: 90°
• β: 102.29 ± 0.011°
• γ: 90°
• Cell volume: 1038.5 ± 1.2 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 4
• 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: 0.0985
• Residual factor for significantly intense reflections: 0.0452
• Weighted residual factors for significantly intense reflections: 0.1131
• Weighted residual factors for all reflections included in the refinement: 0.1411
• Goodness-of-fit parameter for all reflections included in the refinement: 0.992
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes