Information card for entry 1554775

Structure parameters

• Formula: C19 H20 N2 Se
• Calculated formula: C19 H20 N2 Se
• SMILES: [Se](C1CCCCC1)c1n2ccccc2nc1c1ccccc1
• Title of publication: Oxidative dual C‒H selenation of imidazoheterocycles with ethers or alkanes using selenium powder via a radical pathway
• Authors of publication: Guo, Tao; Wei, Xu-Ning; Liu, Yu; Zhang, Pan-Ke; Zhao, Yun-Hui
• Journal of publication: Organic Chemistry Frontiers
• Year of publication: 2019
• Journal volume: 6
• Journal issue: 9
• Pages of publication: 1414
• a: 13.3462 ± 0.0004 Å
• b: 10.2259 ± 0.0003 Å
• c: 12.0633 ± 0.0004 Å
• α: 90°
• β: 96.466 ± 0.001°
• γ: 90°
• Cell volume: 1635.89 ± 0.09 ų
• Cell temperature: 161 ± 2 K
• Ambient diffraction temperature: 161 ± 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: 0.0273
• Residual factor for significantly intense reflections: 0.0261
• Weighted residual factors for significantly intense reflections: 0.0699
• Weighted residual factors for all reflections included in the refinement: 0.0712
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: cukα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No