Information card for entry 7155546

Structure parameters

• Formula: C51 H44 N4 O4 S2
• Calculated formula: C51 H44 N4 O4 S2
• SMILES: c1(c2ccccc2)n(c(c(n1)N(Cc1ccccc1)S(=O)(=O)c1ccc(C)cc1)c1ccccc1)/C(=C/c1ccccc1)N(Cc1ccccc1)S(=O)(=O)c1ccc(C)cc1
• Title of publication: Tf2NH-catalyzed formal [3 + 2] cycloaddition of oxadiazolones with ynamides: a simple access to aminoimidazoles.
• Authors of publication: Zhao, Yingying; Hu, Yancheng; Li, Xincheng; Wan, Boshun
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2017
• Journal volume: 15
• Journal issue: 16
• Pages of publication: 3413 - 3417
• a: 10.9813 ± 0.0014 Å
• b: 26.815 ± 0.004 Å
• c: 14.946 ± 0.002 Å
• α: 90°
• β: 90.512 ± 0.013°
• γ: 90°
• Cell volume: 4400.9 ± 1 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 5
• 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: 0.2753
• Residual factor for significantly intense reflections: 0.0814
• Weighted residual factors for significantly intense reflections: 0.1463
• Weighted residual factors for all reflections included in the refinement: 0.228
• Goodness-of-fit parameter for all reflections included in the refinement: 0.947
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No