Information card for entry 4033354

Structure parameters

• Chemical name: 6-Iodo-4,4,8-trimethyl-2-(propan-2-yloxy)-3,4-dihydroquinoline
• Formula: C15 H20 I N O
• Calculated formula: C15 H20 I N O
• SMILES: Ic1cc2c(N=C(OC(C)C)CC2(C)C)c(c1)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: 8.358 ± 0.0008 Å
• b: 15.7426 ± 0.0015 Å
• c: 11.7029 ± 0.0011 Å
• α: 90°
• β: 93.446 ± 0.002°
• γ: 90°
• Cell volume: 1537 ± 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0664
• Residual factor for significantly intense reflections: 0.0591
• Weighted residual factors for significantly intense reflections: 0.1448
• Weighted residual factors for all reflections included in the refinement: 0.1508
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No