Information card for entry 4034083

Structure parameters

• Formula: C21 H13 N O S2
• Calculated formula: C21 H13 N O S2
• SMILES: s1c(c(c2c1[nH]c1c2cccc1)c1ccccc1)C(=O)c1sccc1
• Title of publication: Metal-Free Dehydrogenative Double C-H Sulfuration To Access Thieno[2,3-<i>b</i>]indoles Using Elemental Sulfur.
• Authors of publication: Liu, Jianming; Zhang, Yanyan; Yue, Yuanyuan; Wang, Zhixian; Shao, Huibin; Zhuo, Kelei; Lv, Qingzhang; Zhang, Zhiguo
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• Journal volume: 84
• Journal issue: 20
• Pages of publication: 12946 - 12959
• a: 11.8934 ± 0.0006 Å
• b: 14.5713 ± 0.0006 Å
• c: 10.7128 ± 0.0006 Å
• α: 90°
• β: 104.724 ± 0.005°
• γ: 90°
• Cell volume: 1795.59 ± 0.16 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: 0.0942
• Residual factor for significantly intense reflections: 0.0664
• Weighted residual factors for significantly intense reflections: 0.1963
• Weighted residual factors for all reflections included in the refinement: 0.2197
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No