Information card for entry 4035255

Structure parameters

• Formula: C23 H19 F3 I N3 O5 S
• Calculated formula: C23 H19 F3 I N3 O5 S
• SMILES: c1(ccccc1c1[nH]c2cc(ccc2n1)N(=O)=O)[I+]c1c(cc(cc1C)C)C.C(F)(F)(F)S(=O)(=O)[O-]
• 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: 7.98332 ± 0.00012 Å
• b: 12.0224 ± 0.00018 Å
• c: 13.58838 ± 0.00015 Å
• α: 71.1374 ± 0.0012°
• β: 75.6257 ± 0.0011°
• γ: 73.3462 ± 0.0013°
• Cell volume: 1164.84 ± 0.03 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.033
• Residual factor for significantly intense reflections: 0.0296
• Weighted residual factors for significantly intense reflections: 0.0715
• Weighted residual factors for all reflections included in the refinement: 0.0725
• Goodness-of-fit parameter for all reflections included in the refinement: 1.196
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No