Information card for entry 2241521

Structure parameters

• Chemical name: Dimethyl 5,6-bis(pyridin-2-yl)pyrazine-2,3-dicarboxylate
• Formula: C18 H14 N4 O4
• Calculated formula: C18 H14 N4 O4
• SMILES: O=C(OC)c1nc(c(nc1C(=O)OC)c1ncccc1)c1ncccc1
• Title of publication: Dimethyl and diethyl esters of 5,6-bis(pyridin-2-yl)pyrazine-2,3-dicarboxylic acid: a comparison
• Authors of publication: Alfonso, Montserrat; Stoeckli-Evans, Helen
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2016
• Journal volume: 72
• Journal issue: 2
• Pages of publication: 233 - 237
• a: 8.4249 ± 0.0012 Å
• b: 12.2465 ± 0.001 Å
• c: 16.2561 ± 0.0013 Å
• α: 90°
• β: 103.73 ± 0.008°
• γ: 90°
• Cell volume: 1629.3 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 9
• Hermann-Mauguin space group symbol: I 1 a 1
• Hall space group symbol: I -2ya
• Residual factor for all reflections: 0.0572
• Residual factor for significantly intense reflections: 0.0495
• Weighted residual factors for significantly intense reflections: 0.126
• Weighted residual factors for all reflections included in the refinement: 0.1351
• Goodness-of-fit parameter for all reflections included in the refinement: 1.108
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes