Information card for entry 4517394

Structure parameters

• Formula: C24 H25 N O3 S
• Calculated formula: C24 H25 N O3 S
• SMILES: C([C@@]12[C@@H](CCCC1)O2)N(c1c2ccccc2ccc1)S(=O)(=O)c1ccc(C)cc1
• Title of publication: Bisguanidinium-Catalyzed Epoxidation of Allylic and Homoallylic Amines under Phase Transfer Conditions
• Authors of publication: Chin, Kek Foo; Ye, Xinyi; Li, Yongxin; Lee, Richmond; Kabylda, Adil M.; Leow, Dasheng; Zhang, Xin; Xia Ang, Esther Cai; Tan, Choon-Hong
• Journal of publication: ACS Catalysis
• Year of publication: 2020
• Pages of publication: 2684
• a: 14.1788 ± 0.0011 Å
• b: 8.3217 ± 0.0006 Å
• c: 17.7545 ± 0.0016 Å
• α: 90°
• β: 107.843 ± 0.003°
• γ: 90°
• Cell volume: 1994.1 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.1504
• Residual factor for significantly intense reflections: 0.07
• Weighted residual factors for significantly intense reflections: 0.1124
• Weighted residual factors for all reflections included in the refinement: 0.1414
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No