Information card for entry 7127671

Structure parameters

• Formula: C24 H21 N O
• Calculated formula: C24 H21 N O
• SMILES: o1c(nc(c1c1ccccc1)c1c(cc(cc1C)C)C)c1ccccc1
• Title of publication: Palladium-catalyzed C-H activation of simple arenes and cascade reaction with nitriles: access to 2,4,5-trisubstituted oxazoles.
• Authors of publication: Dai, Ling; Yu, Shuling; Shao, Yinlin; Li, Renhao; Chen, Zhongyan; Lv, Ningning; Chen, Jiuxi
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2021
• Journal volume: 57
• Journal issue: 11
• Pages of publication: 1376 - 1379
• a: 22.6175 ± 0.0015 Å
• b: 14.6158 ± 0.0008 Å
• c: 11.7728 ± 0.0007 Å
• α: 90°
• β: 100.296 ± 0.002°
• γ: 90°
• Cell volume: 3829.1 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0762
• Residual factor for significantly intense reflections: 0.0475
• Weighted residual factors for significantly intense reflections: 0.1132
• Weighted residual factors for all reflections included in the refinement: 0.1335
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No