Information card for entry 4035252

Structure parameters

• Formula: C23 H19 Cl F3 I N2 O3 S
• Calculated formula: C23 H19 Cl F3 I N2 O3 S
• SMILES: [I+](c1ccccc1c1[nH]c2cc(ccc2n1)Cl)c1c(cc(cc1C)C)C.[O-]S(=O)(=O)C(F)(F)F
• Title of publication: Synthesis of Five-Membered Iodine-Nitrogen Heterocycles from Benzimidazole-Based Iodonium Salts.
• Authors of publication: Vlasenko, Yulia A.; Postnikov, Pavel S.; Trusova, Marina E.; Shafir, Alexandr; Zhdankin, Viktor V.; Yoshimura, Akira; Yusubov, Mekhman S.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2018
• Journal volume: 83
• Journal issue: 19
• Pages of publication: 12056 - 12070
• a: 8.0971 ± 0.0016 Å
• b: 11.752 ± 0.002 Å
• c: 13.384 ± 0.003 Å
• α: 71.101 ± 0.003°
• β: 80.004 ± 0.003°
• γ: 77.429 ± 0.003°
• Cell volume: 1168.7 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.079
• Residual factor for significantly intense reflections: 0.0614
• Weighted residual factors for significantly intense reflections: 0.1568
• Weighted residual factors for all reflections included in the refinement: 0.17
• Goodness-of-fit parameter for all reflections included in the refinement: 1.011
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No