Information card for entry 7121000

Structure parameters

• Formula: C12 H14 Cl3 I2 N O
• Calculated formula: C12 H14 Cl3 I2 N O
• SMILES: IC12C(OC(=N)C(Cl)(Cl)Cl)C3(I)CC(C1)CC(C2)C3
• Title of publication: Radical-mediated intramolecular β-C(sp³)-H amidation of alkylimidates: facile synthesis of 1,2-amino alcohols.
• Authors of publication: Mou, Xue-Qing; Chen, Xiang-Yu; Chen, Gong; He, Gang
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2018
• Journal volume: 54
• Journal issue: 5
• Pages of publication: 515 - 518
• a: 12.7496 ± 0.0005 Å
• b: 10.1118 ± 0.0003 Å
• c: 12.9485 ± 0.0004 Å
• α: 90°
• β: 96.469 ± 0.003°
• γ: 90°
• Cell volume: 1658.71 ± 0.1 ų
• Cell temperature: 298 ± 10 K
• Ambient diffraction temperature: 298 ± 10 K
• Number of distinct elements: 6
• 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: 0.042
• Residual factor for significantly intense reflections: 0.0363
• Weighted residual factors for significantly intense reflections: 0.0825
• Weighted residual factors for all reflections included in the refinement: 0.087
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No