Information card for entry 1544581

Structure parameters

• Chemical name: Methyl 5-(4-hydroxyphenyl)-6-oxo-1,6-dihydropyrazine-2-carboxylate monohydrate
• Formula: C12 H12 N2 O5
• Calculated formula: C12 H12 N2 O5
• SMILES: Oc1ccc(cc1)c1ncc([nH]c1=O)C(=O)OC.O
• Title of publication: Methyl 5-(4-hydroxyphenyl)-6-oxo-1,6-dihydropyrazine-2-carboxylate monohydrate
• Authors of publication: Eltayeb, Naser Eltaher
• Journal of publication: IUCrData
• Year of publication: 2016
• Journal volume: 1
• Journal issue: 11
• Pages of publication: x161741
• a: 3.7072 ± 0.0003 Å
• b: 11.4251 ± 0.0009 Å
• c: 14.3713 ± 0.0013 Å
• α: 70.748 ± 0.004°
• β: 88.425 ± 0.005°
• γ: 83.284 ± 0.005°
• Cell volume: 570.68 ± 0.08 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.074
• Residual factor for significantly intense reflections: 0.0486
• Weighted residual factors for significantly intense reflections: 0.1075
• Weighted residual factors for all reflections included in the refinement: 0.1192
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes