Information card for entry 4035253

Structure parameters

• Formula: C20 H19 I N2 O5 S
• Calculated formula: C20 H19 I N2 O5 S
• SMILES: c12ccccc1c1n(c3c(cccc3)[nH+]1)[I]2O.c1(ccc(cc1)C)S(=O)(=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: 33.109 ± 0.0015 Å
• b: 10.3694 ± 0.0005 Å
• c: 5.8127 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1995.62 ± 0.17 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.042
• Residual factor for significantly intense reflections: 0.0343
• Weighted residual factors for significantly intense reflections: 0.0606
• Weighted residual factors for all reflections included in the refinement: 0.0625
• Goodness-of-fit parameter for all reflections included in the refinement: 1.136
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No