Information card for entry 2227567

Structure parameters

• Chemical name: <i>N</i>-(2-Chloroethyl)pyrazine-2-carboxamide
• Formula: C7 H8 Cl N3 O
• Calculated formula: C7 H8 Cl N3 O
• SMILES: ClCCNC(=O)c1nccnc1
• Title of publication: <i>N</i>-(2-Chloroethyl)pyrazine-2-carboxamide
• Authors of publication: da Silva Lima, Camilo H.; de Souza, Marcus V. N.; Wardell, Solange M. S. V.; Wardell, James L.; Tiekink, Edward R. T.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 11
• Pages of publication: o2886 - o2887
• a: 4.4639 ± 0.0002 Å
• b: 10.6865 ± 0.0006 Å
• c: 17.3583 ± 0.0009 Å
• α: 90°
• β: 93.028 ± 0.003°
• γ: 90°
• Cell volume: 826.9 ± 0.07 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• 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: 0.046
• Residual factor for significantly intense reflections: 0.036
• Weighted residual factors for significantly intense reflections: 0.092
• Weighted residual factors for all reflections included in the refinement: 0.11
• Goodness-of-fit parameter for all reflections included in the refinement: 1.15
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes