Information card for entry 2235514

Structure parameters

• Chemical name: Diethyl pyrazine-2,5-dicarboxylate
• Formula: C10 H12 N2 O4
• Calculated formula: C10 H12 N2 O4
• SMILES: CCOC(=O)c1ncc(nc1)C(=O)OCC
• Title of publication: Diethyl pyrazine-2,5-dicarboxylate
• Authors of publication: Li, Chuan-Hui; Wu, Wen-Shi; Huang, Yu-Min
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 7
• Pages of publication: o2236
• a: 12.284 ± 0.006 Å
• b: 5.64 ± 0.003 Å
• c: 7.881 ± 0.004 Å
• α: 90°
• β: 108.713 ± 0.009°
• γ: 90°
• Cell volume: 517.1 ± 0.5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0604
• Residual factor for significantly intense reflections: 0.0525
• Weighted residual factors for significantly intense reflections: 0.1255
• Weighted residual factors for all reflections included in the refinement: 0.1307
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes