Information card for entry 1544530

Structure parameters

• Chemical name: Methyl 5-(4-hydroxyphenyl)-6-oxo-1,6-dihydropyrazine-2-carboxylate
• Formula: C12 H10 N2 O4
• Calculated formula: C12 H10 N2 O4
• SMILES: Oc1ccc(cc1)c1ncc([nH]c1=O)C(=O)OC
• Title of publication: Methyl 5-(4-hydroxyphenyl)-6-oxo-1,6-dihydropyrazine-2-carboxylate
• Authors of publication: Eltayeb, Naser Eltaher
• Journal of publication: IUCrData
• Year of publication: 2016
• Journal volume: 1
• Journal issue: 11
• Pages of publication: x161689
• a: 23.9226 ± 0.0019 Å
• b: 7.1372 ± 0.0006 Å
• c: 13.0562 ± 0.0011 Å
• α: 90°
• β: 99.158 ± 0.005°
• γ: 90°
• Cell volume: 2200.8 ± 0.3 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0682
• Residual factor for significantly intense reflections: 0.0451
• Weighted residual factors for significantly intense reflections: 0.1041
• Weighted residual factors for all reflections included in the refinement: 0.1148
• 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