Information card for entry 7124937

Structure parameters

• Formula: C29 H28 F4 N2 O5
• Calculated formula: C29 H28 F4 N2 O5
• Title of publication: Copper-catalyzed difluoromethylation of propargylamide-substituted indoles: synthesis of mono- and bis-difluoromethylated indoloazepinone derivatives.
• Authors of publication: Hua, Hui-Liang; Zhang, Bo-Sheng; He, Yu-Tao; Qiu, Yi-Feng; Hu, Jing-Yuan; Yang, Yu-Chen; Liang, Yong-Min
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2016
• Journal volume: 52
• Journal issue: 68
• Pages of publication: 10396 - 10399
• a: 12.4966 ± 0.0006 Å
• b: 9.7777 ± 0.0004 Å
• c: 22.6334 ± 0.0012 Å
• α: 90°
• β: 100.263 ± 0.004°
• γ: 90°
• Cell volume: 2721.3 ± 0.2 ų
• Cell temperature: 290.83 ± 0.1 K
• Ambient diffraction temperature: 290.83 ± 0.1 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: 0.105
• Residual factor for significantly intense reflections: 0.0573
• Weighted residual factors for significantly intense reflections: 0.1308
• Weighted residual factors for all reflections included in the refinement: 0.1605
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No