Information card for entry 2236022

Structure parameters

• Chemical name: 2-{[(Pyrazin-2-yl)amino]methyl}phenol
• Formula: C11 H11 N3 O
• Calculated formula: C11 H11 N3 O
• SMILES: Oc1c(CNc2nccnc2)cccc1
• Title of publication: 2-{[(Pyrazin-2-yl)amino]methyl}phenol
• Authors of publication: Gao, Shan; Ng, Seik Weng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 8
• Pages of publication: o2472
• a: 9.7021 ± 0.0014 Å
• b: 13.0937 ± 0.0017 Å
• c: 7.8806 ± 0.0013 Å
• α: 90°
• β: 95.746 ± 0.005°
• γ: 90°
• Cell volume: 996.1 ± 0.3 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1331
• Residual factor for significantly intense reflections: 0.0613
• Weighted residual factors for significantly intense reflections: 0.138
• Weighted residual factors for all reflections included in the refinement: 0.1912
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes