Information card for entry 2227371

Structure parameters

• Chemical name: Diisopropyl pyrazine-2,5-dicarboxylate
• Formula: C12 H16 N2 O4
• Calculated formula: C12 H16 N2 O4
• SMILES: CC(OC(=O)c1ncc(nc1)C(=O)OC(C)C)C
• Title of publication: Diisopropyl pyrazine-2,5-dicarboxylate
• Authors of publication: Zhang, Xiao-Qing; Wu, Wen-Shi; Wang, Xin-Yu; Ma, Jian-Hua
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 9
• Pages of publication: o2206
• a: 4.7804 ± 0.0001 Å
• b: 15.6842 ± 0.0003 Å
• c: 9.1877 ± 0.0002 Å
• α: 90°
• β: 104.227 ± 0.002°
• γ: 90°
• Cell volume: 667.74 ± 0.02 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0656
• Residual factor for significantly intense reflections: 0.0476
• Weighted residual factors for significantly intense reflections: 0.1339
• Weighted residual factors for all reflections included in the refinement: 0.1484
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes