Information card for entry 7132176

Structure parameters

• Formula: C19 H0.25 N O4 S
• Calculated formula: C19 H21 N O4 S
• SMILES: S1(=O)[C@@H](N(c2ccc(OC)cc2)[C@H](c2ccccc2)C1)C(=O)OCC.S1(=O)[C@H](N(c2ccc(OC)cc2)[C@@H](c2ccccc2)C1)C(=O)OCC
• 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: 6.61353 ± 0.00009 Å
• b: 27.3767 ± 0.0004 Å
• c: 10.14913 ± 0.00014 Å
• α: 90°
• β: 104.414 ± 0.0014°
• γ: 90°
• Cell volume: 1779.72 ± 0.04 ų
• Cell temperature: 149.99 ± 0.1 K
• Ambient diffraction temperature: 149.99 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0437
• Residual factor for significantly intense reflections: 0.0406
• Weighted residual factors for significantly intense reflections: 0.1101
• Weighted residual factors for all reflections included in the refinement: 0.1125
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No