Information card for entry 2237772

Structure parameters

• Chemical name: 2-(4-Bromophenyl)-<i>N</i>-(pyrazin-2-yl)acetamide
• Formula: C12 H10 Br N3 O
• Calculated formula: C12 H10 Br N3 O
• SMILES: O=C(Nc1cnccn1)Cc1ccc(cc1)Br
• Title of publication: 2-(4-Bromophenyl)-<i>N</i>-(pyrazin-2-yl)acetamide
• Authors of publication: Nayak, Prakash S.; Narayana, B.; Jasinski, Jerry P.; Yathirajan, H. S.; Sarojini, B. K.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 6
• Pages of publication: o891
• a: 10.6804 ± 0.0004 Å
• b: 7.5196 ± 0.0003 Å
• c: 29.1355 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2339.94 ± 0.15 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0397
• Residual factor for significantly intense reflections: 0.0347
• Weighted residual factors for significantly intense reflections: 0.0905
• Weighted residual factors for all reflections included in the refinement: 0.0946
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes