Information card for entry 4034085

Structure parameters

• Formula: C29 H19 Cl0 N O S
• Calculated formula: C29 H19 N O S
• SMILES: s1c(c(c2c([nH]c3c2cccc3)c2ccccc2)c2c1cccc2)C(=O)c1ccccc1
• 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: 11.6854 ± 0.0001 Å
• b: 14.1168 ± 0.0001 Å
• c: 15.8786 ± 0.0002 Å
• α: 90°
• β: 105.34 ± 0.001°
• γ: 90°
• Cell volume: 2526.02 ± 0.04 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• 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: 0.0422
• Residual factor for significantly intense reflections: 0.0364
• Weighted residual factors for significantly intense reflections: 0.0971
• Weighted residual factors for all reflections included in the refinement: 0.1003
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No