Information card for entry 1567762

Structure parameters

• Formula: C22 H34 N2 O5 S
• Calculated formula: C22 H34 N2 O5 S
• SMILES: O[C@]1(CCC/C(=N\O)[C@]1(Cc1ccc(OC)cc1)C)C(=O)N1CCCC1.S(=O)(C)C.O[C@@]1(CCC/C(=N\O)[C@@]1(Cc1ccc(OC)cc1)C)C(=O)N1CCCC1.S(=O)(C)C
• Title of publication: Iminologous epoxide ring-closure
• Authors of publication: Tien, Chieh-Hung; Lough, Alan J.; Yudin, Andrei K.
• Journal of publication: Chemical Science
• Year of publication: 2022
• Journal volume: 13
• Journal issue: 41
• Pages of publication: 12175 - 12179
• a: 16.617 ± 0.0005 Å
• b: 11.8972 ± 0.0003 Å
• c: 22.9385 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4534.8 ± 0.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0595
• Residual factor for significantly intense reflections: 0.0525
• Weighted residual factors for significantly intense reflections: 0.1348
• Weighted residual factors for all reflections included in the refinement: 0.1402
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No