Information card for entry 4515680

Structure parameters

• Formula: C22 H17 N3 O2
• Calculated formula: C22 H17 N3 O2
• SMILES: O=c1n(N(c2ncccc2)C)c(cc2c1cccc2)C(=O)c1ccccc1
• Title of publication: Trifunctionalization of Allenes via Cobalt-Catalyzed MHP-Assisted C‒H Bond Functionalization and Molecular Oxygen Activation
• Authors of publication: Zhai, Shengxian; Qiu, Shuxian; Chen, Xiaoming; Tao, Cheng; Li, Yun; Cheng, Bin; Wang, Huifei; Zhai, Hongbin
• Journal of publication: ACS Catalysis
• Year of publication: 2018
• Journal volume: 8
• Journal issue: 7
• Pages of publication: 6645
• a: 6.0252 ± 0.0003 Å
• b: 14.9032 ± 0.0008 Å
• c: 19.2088 ± 0.0012 Å
• α: 90°
• β: 93.713 ± 0.006°
• γ: 90°
• Cell volume: 1721.23 ± 0.17 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 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: 0.0543
• Residual factor for significantly intense reflections: 0.0446
• Weighted residual factors for significantly intense reflections: 0.1143
• Weighted residual factors for all reflections included in the refinement: 0.1252
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No