Information card for entry 4033356

Structure parameters

• Chemical name: 4,4-dimethyl-1-(propan-2-yl)-6-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1,4-dihydroquinoline
• Formula: C20 H30 B N O2
• Calculated formula: C20 H30 B N O2
• SMILES: O1C(C)(C)C(OB1c1cc2c(N(C(C)C)C=CC2(C)C)cc1)(C)C
• 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: 12.2051 ± 0.0005 Å
• b: 11.3054 ± 0.0005 Å
• c: 28.6657 ± 0.0012 Å
• α: 90°
• β: 95.011 ± 0.002°
• γ: 90°
• Cell volume: 3940.3 ± 0.3 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 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: 0.089
• Residual factor for significantly intense reflections: 0.0547
• Weighted residual factors for significantly intense reflections: 0.125
• Weighted residual factors for all reflections included in the refinement: 0.1412
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No