Information card for entry 1553765

Structure parameters

• Formula: C25 H24 Cl N O2 S
• Calculated formula: C25 H24 Cl N O2 S
• 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: 13.2671 ± 0.0017 Å
• b: 18.296 ± 0.003 Å
• c: 19.283 ± 0.003 Å
• α: 90°
• β: 108.684 ± 0.003°
• γ: 90°
• Cell volume: 4434 ± 1.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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: 0.1036
• Residual factor for significantly intense reflections: 0.0688
• Weighted residual factors for significantly intense reflections: 0.1689
• Weighted residual factors for all reflections included in the refinement: 0.1901
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No