Information card for entry 1554302

Structure parameters

• Formula: C15 H19 N O3 S
• Calculated formula: C15 H19 N O3 S
• SMILES: S1C(=O)[C@](NC(=O)c2ccccc2)([C@@H](O)C1)CC(C)C.S1C(=O)[C@@](NC(=O)c2ccccc2)([C@H](O)C1)CC(C)C
• Title of publication: Organocatalytic asymmetric [3 + 2] annulation of 1,4-dithiane-2,5-diol with azlactones: access to chiral dihydrothiophen-2(3H)-one derivatives
• Authors of publication: Yu, Ji-cong; Yu, Le-mao; Zhao, Xiao-yun; Gan, Lu; Zhu, Wei-wei; Wang, Ze-chen; Wang, Rui; Jiang, Xianxing
• Journal of publication: Organic Chemistry Frontiers
• Year of publication: 2018
• Journal volume: 5
• Journal issue: 13
• Pages of publication: 2040
• a: 10.0093 ± 0.0002 Å
• b: 14.3918 ± 0.0003 Å
• c: 10.7208 ± 0.0002 Å
• α: 90°
• β: 104.176 ± 0.002°
• γ: 90°
• Cell volume: 1497.32 ± 0.05 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.031
• Residual factor for significantly intense reflections: 0.0297
• Weighted residual factors for significantly intense reflections: 0.0746
• Weighted residual factors for all reflections included in the refinement: 0.0756
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No