Information card for entry 1553764

Structure parameters

• Formula: C25 H22 F I2 N O2 S
• Calculated formula: C25 H22 F I2 N O2 S
• SMILES: ICC1N(S(=O)(=O)c2ccc(cc2)C)c2ccccc2C(=C1CCI)c1ccc(F)cc1
• Title of publication: Iron-catalyzed or iodine-induced intramolecular halocyclization of N-vinyl-tethered methylenecyclopropanes: facile access to halogenated 1,2-dihydroquinolines
• Authors of publication: Wang, Qiang; Jiang, Bo; Yu, Liu-Zhu; Wei, Yin; Shi, Min
• Journal of publication: Organic Chemistry Frontiers
• Year of publication: 2017
• Journal volume: 4
• Journal issue: 7
• Pages of publication: 1294
• a: 8.7048 ± 0.001 Å
• b: 10.5461 ± 0.0013 Å
• c: 13.9946 ± 0.0017 Å
• α: 82.33 ± 0.002°
• β: 79.359 ± 0.002°
• γ: 79.1 ± 0.002°
• Cell volume: 1233.4 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.034
• Residual factor for significantly intense reflections: 0.0293
• Weighted residual factors for significantly intense reflections: 0.0767
• Weighted residual factors for all reflections included in the refinement: 0.0796
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No