Information card for entry 4035028

Structure parameters

• Formula: C6 H9 I2 N O
• Calculated formula: C6 H9 I2 N O
• SMILES: IC1(I)C(=O)N(CCC1)C
• 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: 8.4152 ± 0.0016 Å
• b: 8.0644 ± 0.0015 Å
• c: 13.713 ± 0.003 Å
• α: 90°
• β: 93.685 ± 0.003°
• γ: 90°
• Cell volume: 928.7 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296.15 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: 0.0398
• Residual factor for significantly intense reflections: 0.0335
• Weighted residual factors for significantly intense reflections: 0.0834
• Weighted residual factors for all reflections included in the refinement: 0.0876
• Goodness-of-fit parameter for all reflections included in the refinement: 1.169
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No