Information card for entry 7213013

Structure parameters

• Common name: compound 3a
• Formula: C7 H10 Cl N3 O2
• Calculated formula: C7 H10 Cl N3 O2
• SMILES: n1c(c(n2cc[nH+]cc12)O)C.[Cl-].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: 7.352 ± 0.003 Å
• b: 7.357 ± 0.002 Å
• c: 8.938 ± 0.002 Å
• α: 87.39 ± 0.02°
• β: 100.03 ± 0.03°
• γ: 72.66 ± 0.03°
• Cell volume: 452 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0989
• Residual factor for significantly intense reflections: 0.0566
• Weighted residual factors for all reflections: 0.1311
• Weighted residual factors for significantly intense reflections: 0.1204
• Goodness-of-fit parameter for all reflections: 0.945
• Goodness-of-fit parameter for significantly intense reflections: 1.134
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKa
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No