Information card for entry 7153086

Structure parameters

• Formula: C16 H10 F2 N2
• Calculated formula: C16 H10 F2 N2
• SMILES: c1(c(cccc1)F)c1ncc(c2c(cccc2)F)nc1
• Title of publication: Highly efficient synthesis of 2,5-disubstituted pyrazines from (Z)-β-haloenol acetates.
• Authors of publication: Chen, Zhengwang; Ye, Dongnai; Xu, Guohai; Ye, Min; Liu, Liangxian
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2013
• Journal volume: 11
• Journal issue: 39
• Pages of publication: 6699 - 6702
• a: 3.8013 ± 0.0007 Å
• b: 11.882 ± 0.003 Å
• c: 13.31 ± 0.004 Å
• α: 90°
• β: 90.41 ± 0.03°
• γ: 90°
• Cell volume: 601.2 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.1215
• Residual factor for significantly intense reflections: 0.0599
• Weighted residual factors for significantly intense reflections: 0.1097
• Weighted residual factors for all reflections included in the refinement: 0.1392
• Goodness-of-fit parameter for all reflections included in the refinement: 0.986
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No