Information card for entry 4033357

Structure parameters

• Chemical name: 6-Iodo-4,4-dimethyl-1,2,3,4-tetrahydroquinolin-2-one
• Formula: C11 H12 I N O
• Calculated formula: C11 H12 I N O
• SMILES: Ic1cc2c(NC(=O)CC2(C)C)cc1
• Title of publication: Practical synthetic strategies towards lipophilic 6-iodotetrahydroquinolines and -dihydroquinolines
• Authors of publication: David R Chisholm; Garr-Layy Zhou; Ehmke Pohl; Roy Valentine; Andrew Whiting
• Journal of publication: Beilstein Journal of Organic Chemistry
• Year of publication: 2016
• Journal volume: 12
• Pages of publication: 1851 - 1862
• a: 18.723 ± 0.0004 Å
• b: 8.16224 ± 0.0001 Å
• c: 17.8772 ± 0.0004 Å
• α: 90°
• β: 126.024 ± 0.003°
• γ: 90°
• Cell volume: 2209.58 ± 0.11 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 K
• Number of distinct elements: 5
• 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: 0.0233
• Residual factor for significantly intense reflections: 0.019
• Weighted residual factors for significantly intense reflections: 0.047
• Weighted residual factors for all reflections included in the refinement: 0.0486
• Goodness-of-fit parameter for all reflections included in the refinement: 1.088
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No