Information card for entry 7124629

Structure parameters

• Formula: C31 H32 F2 I N O4 S
• Calculated formula: C31 H32 F2 I N O4 S
• Title of publication: Palladium-catalyzed cascade cyclization of allylamine-tethered alkylidenecyclopropanes: facile access to iodine/difluoromethylene- and perfluoroalkyl-containing 1-benzazepine scaffolds.
• Authors of publication: Yu, Liu-Zhu; Zhu, Zi-Zhong; Hu, Xu-Bo; Tang, Xiang-Ying; Shi, Min
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2016
• Journal volume: 52
• Journal issue: 39
• Pages of publication: 6581 - 6584
• a: 14.4081 ± 0.0009 Å
• b: 22.6704 ± 0.0015 Å
• c: 19.5045 ± 0.0014 Å
• α: 90°
• β: 109.072 ± 0.002°
• γ: 90°
• Cell volume: 6021.2 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• 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: 0.0846
• Residual factor for significantly intense reflections: 0.0524
• Weighted residual factors for significantly intense reflections: 0.1316
• Weighted residual factors for all reflections included in the refinement: 0.1511
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No