Information card for entry 7213015

Structure parameters

• Common name: compoud 5b
• Formula: C13 H13 N3 O2
• Calculated formula: C13 H13 N3 O2
• SMILES: N(C(C(=O)c1ccccc1)OC)c1nccnc1
• Title of publication: Synthesis, structural characterization and antioxidative properties of aminopyrazine and imidazolopyrazine derivatives
• Authors of publication: Devillers, Ingrid; de Wergifosse, Bertrand; Bruneau, Marie-Pierre; Tinant, Bernard; Declercq, Jean-Paul; Touillaux, Roland; Rees, Jean-François; Marchand-Brynaert, Jacqueline
• Journal of publication: Journal of the Chemical Society, Perkin Transactions 2
• Year of publication: 1999
• Journal issue: 7
• Pages of publication: 1481
• a: 12.022 ± 0.004 Å
• b: 8.616 ± 0.002 Å
• c: 13.244 ± 0.004 Å
• α: 90°
• β: 114.22 ± 0.03°
• γ: 90°
• Cell volume: 1251.1 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for all reflections: 0.1642
• Residual factor for significantly intense reflections: 0.0679
• Weighted residual factors for all reflections: 0.1249
• Weighted residual factors for significantly intense reflections: 0.1054
• Goodness-of-fit parameter for all reflections: 0.849
• Goodness-of-fit parameter for significantly intense reflections: 1.217
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKa
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No