Information card for entry 7132175

Structure parameters

• Formula: C18 H18 I N O2 S
• Calculated formula: C18 H18 I N O2 S
• SMILES: Ic1ccc(N2[C@H](CS[C@@H]2C(=O)OCC)c2ccccc2)cc1.Ic1ccc(N2[C@@H](CS[C@H]2C(=O)OCC)c2ccccc2)cc1
• Title of publication: Direct annulation between glycine derivatives and thiiranes through photoredox/iron cooperative catalysis
• Authors of publication: Wang, Shutao; Gao, Yuan; Hu, Yansong; Zhou, Jintao; Chen, Zhidang; Liu, Zhao; Zhang, Yuan
• Journal of publication: Chemical Communications
• Year of publication: 2023
• a: 8.96313 ± 0.00011 Å
• b: 6.06546 ± 0.00008 Å
• c: 32.0458 ± 0.0003 Å
• α: 90°
• β: 91.1858 ± 0.001°
• γ: 90°
• Cell volume: 1741.81 ± 0.04 ų
• Cell temperature: 150 ± 0.1 K
• Ambient diffraction temperature: 150 ± 0.1 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: 0.0421
• Residual factor for significantly intense reflections: 0.0412
• Weighted residual factors for significantly intense reflections: 0.1161
• Weighted residual factors for all reflections included in the refinement: 0.1172
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No