Information card for entry 4035029

Structure parameters

• Formula: C16 H18 I N O3
• Calculated formula: C16 H18 I N O3
• SMILES: IC1=C2[C@H]3C[C@@H](C)C[C@]42N(C(=O)C1=O)CCC[C@@H]4C(=O)C3
• Title of publication: PIDA/I₂-Mediated α- and β-C(sp³)-H Bond Dual Functionalization of Tertiary Amines.
• Authors of publication: Zhu, Yu; Shao, Li-Dong; Deng, Zhen-Tao; Bao, Ying; Shi, Xin; Zhao, Qin-Shi
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2018
• Journal volume: 83
• Journal issue: 17
• Pages of publication: 10166 - 10174
• a: 8.7161 ± 0.001 Å
• b: 7.7989 ± 0.0009 Å
• c: 10.9853 ± 0.0012 Å
• α: 90°
• β: 98.149 ± 0.001°
• γ: 90°
• Cell volume: 739.2 ± 0.14 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.015
• Residual factor for significantly intense reflections: 0.0148
• Weighted residual factors for significantly intense reflections: 0.0377
• Weighted residual factors for all reflections included in the refinement: 0.0377
• Goodness-of-fit parameter for all reflections included in the refinement: 1.108
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No