Information card for entry 4514917

Structure parameters

• Formula: C15 H16 N2 O2 Se
• Calculated formula: C15 H16 N2 O2 Se
• SMILES: [Se]=C1N/C(=C\c2ccc(cc2)OCC)C(=O)N1C1CC1
• Title of publication: Copper-Promoted C-Se Cross-Coupling of 2-Selenohydantoins with Arylboronic Acids in an Open Flask.
• Authors of publication: Vyhivskyi, Oleksandr; Dlin, Egor A.; Finko, Alexander V.; Stepanova, Saiyyna P.; Ivanenkov, Yan A.; Skvortsov, Dmitry A.; Mironov, Andrei V.; Zyk, Nikolay V.; Majouga, Alexander G.; Beloglazkina, Elena K.
• Journal of publication: ACS combinatorial science
• Year of publication: 2019
• Journal volume: 21
• Journal issue: 6
• Pages of publication: 456 - 464
• a: 5.7091 ± 0.0002 Å
• b: 11.1223 ± 0.0004 Å
• c: 12.4991 ± 0.0005 Å
• α: 105.121 ± 0.003°
• β: 101.686 ± 0.003°
• γ: 98.661 ± 0.003°
• Cell volume: 732.73 ± 0.05 ų
• Cell temperature: 295 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0418
• Residual factor for significantly intense reflections: 0.0347
• Weighted residual factors for significantly intense reflections: 0.049
• Weighted residual factors for all reflections included in the refinement: 0.051
• Goodness-of-fit parameter for significantly intense reflections: 1.13
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No