Information card for entry 7132801

Structure parameters

• Formula: C22 H17 F N2
• Calculated formula: C22 H17 F N2
• SMILES: Fc1c(c2n(ccc2Nc2ccccc2)c2ccccc2)cccc1
• Title of publication: I₂-catalyzed synthesis of 3-aminopyrrole with homopropargylic amines and nitrosoarenes.
• Authors of publication: Qin, Jiaze; Jiang, Shixuan; Luo, Xiaofeng; Wang, Tianqiang; Liu, Peihua; Yuan, Bingxiang; Yan, Rulong
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2024
• Journal volume: 60
• Journal issue: 27
• Pages of publication: 3701 - 3704
• a: 6.2418 ± 0.0003 Å
• b: 18.1094 ± 0.0007 Å
• c: 15.2988 ± 0.0006 Å
• α: 90°
• β: 96.701 ± 0.004°
• γ: 90°
• Cell volume: 1717.49 ± 0.13 ų
• Cell temperature: 290.9 ± 0.4 K
• Ambient diffraction temperature: 290.9 ± 0.4 K
• Number of distinct elements: 4
• 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: 0.0901
• Residual factor for significantly intense reflections: 0.0524
• Weighted residual factors for significantly intense reflections: 0.1131
• Weighted residual factors for all reflections included in the refinement: 0.1337
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No