Information card for entry 4034082

Structure parameters

• Formula: C27 H17 N O S
• Calculated formula: C27 H17 N O S
• SMILES: s1c2[nH]c3c(c2c(c2ccccc2)c1C(=O)c1cc2c(cc1)cccc2)cccc3
• 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: 12.5839 ± 0.0002 Å
• b: 15.2015 ± 0.0002 Å
• c: 10.7111 ± 0.0001 Å
• α: 90°
• β: 100.011 ± 0.001°
• γ: 90°
• Cell volume: 2017.77 ± 0.05 ų
• Cell temperature: 296.06 ± 0.1 K
• Ambient diffraction temperature: 296.06 ± 0.1 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: 0.0481
• Residual factor for significantly intense reflections: 0.0394
• Weighted residual factors for significantly intense reflections: 0.1036
• Weighted residual factors for all reflections included in the refinement: 0.1073
• Goodness-of-fit parameter for all reflections included in the refinement: 1.115
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No