Information card for entry 7241143

Structure parameters

• Formula: C14 H12 N2 O S
• Calculated formula: C14 H12 N2 O S
• SMILES: S(c1c[nH]c2ncccc12)c1ccc(OC)cc1
• Title of publication: Regioselective C‒H sulfenylation of N-sulfonyl protected 7-azaindoles promoted by TBAI: a rapid synthesis of 3-thio-7-azaindoles
• Authors of publication: Hu, Jingyan; Ji, Xiaoming; Hao, Shuai; Zhao, Mingqin; Lai, Miao; Ren, Tianbao; Xi, Gaolei; Wang, Erbin; Wang, Juanjuan; Wu, Zhiyong
• Journal of publication: RSC Advances
• Year of publication: 2020
• Journal volume: 10
• Journal issue: 53
• Pages of publication: 31819 - 31823
• a: 14.7203 ± 0.0009 Å
• b: 5.3408 ± 0.0003 Å
• c: 16.4985 ± 0.0009 Å
• α: 90°
• β: 106.533 ± 0.006°
• γ: 90°
• Cell volume: 1243.46 ± 0.13 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.064
• Residual factor for significantly intense reflections: 0.0454
• Weighted residual factors for significantly intense reflections: 0.1081
• Weighted residual factors for all reflections included in the refinement: 0.1234
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No