Information card for entry 2217796

Structure parameters

• Chemical name: 3-Benzyl-5-bromopyrazin-2(1H)-one
• Formula: C11 H9 Br N2 O
• Calculated formula: C11 H9 Br N2 O
• SMILES: c1(c[nH]c(=O)c(n1)Cc1ccccc1)Br
• Title of publication: 3-Benzyl-5-bromopyrazin-2(1<i>H</i>)-one
• Authors of publication: Alen, Jo; Dobrzańska, Liliana
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 3
• Pages of publication: o547
• a: 12.0408 ± 0.0016 Å
• b: 24.273 ± 0.003 Å
• c: 7.0428 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2058.4 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 56
• Hermann-Mauguin space group symbol: P c c n
• Hall space group symbol: -P 2ab 2ac
• Residual factor for all reflections: 0.0869
• Residual factor for significantly intense reflections: 0.0513
• Weighted residual factors for significantly intense reflections: 0.1066
• Weighted residual factors for all reflections included in the refinement: 0.1204
• Goodness-of-fit parameter for all reflections included in the refinement: 0.995
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes