Information card for entry 7213014

Structure parameters

• Common name: compound 3b
• Formula: C12 H13 N3 O3
• Calculated formula: C12 H13 N3 O3
• SMILES: n1c(c(=O)n2cc[nH]cc12)c1ccccc1.O.O
• 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: 6.832 ± 0.002 Å
• b: 9.076 ± 0.006 Å
• c: 9.679 ± 0.003 Å
• α: 87.86 ± 0.04°
• β: 101.21 ± 0.03°
• γ: 88.92 ± 0.04°
• Cell volume: 588.1 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0754
• Residual factor for significantly intense reflections: 0.0561
• Weighted residual factors for all reflections: 0.1533
• Weighted residual factors for significantly intense reflections: 0.1447
• Goodness-of-fit parameter for all reflections: 1.002
• Goodness-of-fit parameter for significantly intense reflections: 1.137
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKa
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No