Information card for entry 1546672

Structure parameters

• Chemical name: Methyl 5-methylpyrazine-2-carboxylate
• Formula: C7 H8 N2 O2
• Calculated formula: C7 H8 N2 O2
• SMILES: O(C(=O)c1ncc(nc1)C)C
• Title of publication: Methyl 5-methylpyrazine-2-carboxylate
• Authors of publication: Rillema, D. Paul; KomReddy, Venugopal; Senaratne, Nilmini K.; Eichhorn, David M.
• Journal of publication: IUCrData
• Year of publication: 2017
• Journal volume: 2
• Journal issue: 7
• Pages of publication: x170997
• a: 3.8872 ± 0.0001 Å
• b: 6.8386 ± 0.0003 Å
• c: 13.6279 ± 0.0005 Å
• α: 90°
• β: 93.303 ± 0.002°
• γ: 90°
• Cell volume: 361.67 ± 0.02 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0303
• Residual factor for significantly intense reflections: 0.029
• Weighted residual factors for significantly intense reflections: 0.0817
• Weighted residual factors for all reflections included in the refinement: 0.0827
• Goodness-of-fit parameter for all reflections included in the refinement: 1.137
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes