Information card for entry 7155343

Structure parameters

• Formula: C18 H21 N O3 S
• Calculated formula: C18 H21 N O3 S
• SMILES: S(=O)(=O)(N1C[C@@H](OC[C@@H]1C)c1ccccc1)c1ccc(cc1)C.S(=O)(=O)(N1C[C@H](OC[C@H]1C)c1ccccc1)c1ccc(cc1)C
• Title of publication: Breaking aziridines to construct morpholines with a gold(i)-catalyzed tandem ring-opening and cycloisomerization reaction.
• Authors of publication: Zhang, Shuyao; Shan, Chuan; Zhang, Shuai; Yuan, Luye; Wang, Jianwu; Tung, Chen-Ho; Xing, Ling-Bao; Xu, Zhenghu
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2016
• Journal volume: 14
• Journal issue: 46
• Pages of publication: 10973 - 10980
• a: 13.49 ± 0.004 Å
• b: 7.784 ± 0.003 Å
• c: 16.677 ± 0.005 Å
• α: 90°
• β: 105.231 ± 0.003°
• γ: 90°
• Cell volume: 1689.7 ± 1 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298.15 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: 0.1152
• Residual factor for significantly intense reflections: 0.0507
• Weighted residual factors for significantly intense reflections: 0.0944
• Weighted residual factors for all reflections included in the refinement: 0.1166
• Goodness-of-fit parameter for all reflections included in the refinement: 0.999
• Diffraction radiation wavelength: 0.71 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No