Information card for entry 4037890

Structure parameters

• Formula: C27 H23 N3 O3 S Se
• Calculated formula: C27 H23 N3 O3 S Se
• SMILES: [Se](c1cn2c(Sc3ccccc3)c(nc2nc1)c1ccccc1)c1cc(OC)c(OC)c(OC)c1
• Title of publication: Sequential Regioselective Di-organochalcogenations of Imidazo[1,2-<i>a</i>]pyrimidines using I₂/H₃PO₄ in DMSO.
• Authors of publication: Obah Kosso, Anne Roly; Kabri, Youssef; Broggi, Julie; Redon, Sébastien; Vanelle, Patrice
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2020
• a: 9.501 ± 0.0001 Å
• b: 10.4714 ± 0.0001 Å
• c: 13.6454 ± 0.0003 Å
• α: 72.685 ± 0.001°
• β: 72.133 ± 0.001°
• γ: 85.192 ± 0.001°
• Cell volume: 1233.49 ± 0.03 ų
• Cell temperature: 298 K
• Ambient diffraction temperature: 298 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0393
• Residual factor for significantly intense reflections: 0.0375
• Weighted residual factors for significantly intense reflections: 0.1013
• Weighted residual factors for all reflections included in the refinement: 0.1034
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No