Information card for entry 7159771

Structure parameters

• Formula: C26 H23 N3 O2 S3
• Calculated formula: C26 H23 N3 O2 S3
• SMILES: S(=O)(=O)(N(/C(=C(SC#N)\c1ccccc1)N=C=S)c1ccc(cc1)C(C)(C)C)c1ccccc1
• Title of publication: Thiocyanate promoted difunctionalization and cyclization of unsaturated C–C bonds to construct 1-sulfur-2-nitrogen-functionalized alkenes and 2-thiocyanate indolines
• Authors of publication: Qin, Hong; Chen, Feng; Du, Jinze; Yang, Xiaobing; Huang, Yiping; Zhu, Kai; Yue, Changhai; Fang, Zheng; Guo, Kai
• Journal of publication: Organic & Biomolecular Chemistry
• Year of publication: 2024
• Journal volume: 22
• Journal issue: 6
• Pages of publication: 1213 - 1218
• a: 20.022 ± 0.0003 Å
• b: 11.6268 ± 0.0002 Å
• c: 22.3898 ± 0.0003 Å
• α: 90°
• β: 107.063 ± 0.001°
• γ: 90°
• Cell volume: 4982.74 ± 0.13 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0386
• Residual factor for significantly intense reflections: 0.0334
• Weighted residual factors for significantly intense reflections: 0.0809
• Weighted residual factors for all reflections included in the refinement: 0.0845
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 1.34139 Å
• Diffraction radiation type: GaKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No