Information card for entry 2241806

Structure parameters

• Chemical name: 2-(4-Chlorophenyl)-<i>N</i>-(pyrazin-2-yl)acetamide
• Formula: C12 H10 Cl N3 O
• Calculated formula: C12 H10 Cl N3 O
• SMILES: C(=O)(Nc1nccnc1)Cc1ccc(Cl)cc1
• Title of publication: Crystal structures of two C,N-disubstituted acetamides: 2-(4-chlorophenyl)-<i>N</i>-(2-iodophenyl)acetamide and 2-(4-chlorophenyl)-<i>N</i>-(pyrazin-2-yl)acetamide
• Authors of publication: Narayana, Badiadka; Yathirajan, Hemmige S.; Rathore, Ravindranath; Glidewell, Christopher
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2016
• Journal volume: 72
• Journal issue: 9
• Pages of publication: 1270 - 1275
• a: 10.7041 ± 0.0004 Å
• b: 7.5724 ± 0.0003 Å
• c: 28.6619 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2323.21 ± 0.15 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0745
• Residual factor for significantly intense reflections: 0.0471
• Weighted residual factors for significantly intense reflections: 0.1185
• Weighted residual factors for all reflections included in the refinement: 0.1363
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes