Information card for entry 7243092

Structure parameters

• Formula: C21 H17 N3 O2 S2
• Calculated formula: C21 H17 N3 O2 S2
• SMILES: S(=O)(=O)(Nc1c(c2nc(sn2)c2ccccc2)cccc1)c1ccc(cc1)C
• Title of publication: Iridium-catalyzed regioselective C‒H sulfonamidation of 1,2,4-thiadiazoles with sulfonyl azides in water
• Authors of publication: Cao, Xian-Ting; Wei, Su-Ning; Sun, Hao-Tian; Li, Meng; Zheng, Zuo-Ling; Wang, Guannan
• Journal of publication: RSC Advances
• Year of publication: 2021
• Journal volume: 11
• Journal issue: 36
• Pages of publication: 22000 - 22004
• a: 7.4642 ± 0.0001 Å
• b: 11.1508 ± 0.0002 Å
• c: 11.6693 ± 0.0002 Å
• α: 92.468 ± 0.001°
• β: 98.297 ± 0.001°
• γ: 99.779 ± 0.001°
• Cell volume: 944.85 ± 0.03 ų
• Cell temperature: 293 ± 14 K
• Ambient diffraction temperature: 293 ± 14 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.052
• Residual factor for significantly intense reflections: 0.0464
• Weighted residual factors for significantly intense reflections: 0.1285
• Weighted residual factors for all reflections included in the refinement: 0.133
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No