Information card for entry 4037946

Structure parameters

• Formula: C20 H17 Br N2
• Calculated formula: C20 H17 Br N2
• SMILES: Brc1ccc(/N=C(/c2ccc(cc2)C)Nc2ccccc2)cc1
• Title of publication: Silver-Assisted [3 + 2] Annulation of Nitrones with Isocyanides: Synthesis of 2,3,4-Trisubstituted 1,2,4-Oxadiazolidin-5-ones.
• Authors of publication: Shen, Xuanyu; Shatskiy, Andrey; Chen, Yan; Kärkäs, Markus D; Wang, Xiang-Shan; Liu, Jian-Quan
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2020
• a: 11.7641 ± 0.0012 Å
• b: 15.9708 ± 0.0017 Å
• c: 9.3316 ± 0.001 Å
• α: 90°
• β: 101.481 ± 0.001°
• γ: 90°
• Cell volume: 1718.2 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0436
• Residual factor for significantly intense reflections: 0.0336
• Weighted residual factors for significantly intense reflections: 0.0858
• Weighted residual factors for all reflections included in the refinement: 0.0905
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No