Information card for entry 1575613

Structure parameters

• Formula: C25 H23 N O4 S
• Calculated formula: C25 H23 N O4 S
• Title of publication: Fe(III)/NaBD₄-mediated regioselective deuteration/cyclization of 1,7-enynes and 1,7-dienes.
• Authors of publication: Li, Guiling; Guo, Mengshuang; Zhang, Yijia; Zhang, Xiubin; Dong, Xiaowei; Deng, Xiaotong; Liang, Zijuan; Su, Zongyuan; Zhang, Zhen
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2025
• Journal volume: 61
• Journal issue: 83
• Pages of publication: 16266 - 16269
• a: 26.8654 ± 0.0006 Å
• b: 8.4545 ± 0.0002 Å
• c: 20.4183 ± 0.0005 Å
• α: 90°
• β: 107.279 ± 0.002°
• γ: 90°
• Cell volume: 4428.38 ± 0.19 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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: 0.0627
• Residual factor for significantly intense reflections: 0.0576
• Weighted residual factors for significantly intense reflections: 0.1628
• Weighted residual factors for all reflections included in the refinement: 0.1685
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No