Information card for entry 7158629

Structure parameters

• Formula: C21 H18 Cl F6 I N O P
• Calculated formula: C21 H18 Cl F6 I N O P
• SMILES: I/C=C\1[N+]2(C(=C=Cc3ccc(Cl)cc3)c3ccccc13)CCOCC2.[P](F)(F)(F)(F)(F)[F-]
• Title of publication: Synthesis of 1H-Isoindoliums by Electrophile-Mediated Cascade Cyclization/Iodination of Propargylamine-based 1,6-Diynes
• Authors of publication: Wong, Man Kin; Cui, Jian-Fang; Yu, Qiong; O, Wa-Yi; Huang, Liwu; Yang, Bin
• Journal of publication: Organic & Biomolecular Chemistry
• Year of publication: 2022
• a: 10.0081 ± 0.0009 Å
• b: 12.9824 ± 0.0011 Å
• c: 17.1316 ± 0.0016 Å
• α: 90°
• β: 93.944 ± 0.003°
• γ: 90°
• Cell volume: 2220.6 ± 0.3 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 8
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0799
• Residual factor for significantly intense reflections: 0.0622
• Weighted residual factors for significantly intense reflections: 0.1739
• Weighted residual factors for all reflections included in the refinement: 0.1851
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No