Information card for entry 7155342

Structure parameters

• Chemical name: Z2-52-2
• Formula: C20 H21 N O5 S
• Calculated formula: C20 H21 N O5 S
• SMILES: S(=O)(=O)(N1C(=COC(C1)c1ccc(OC(=O)C)cc1)C)c1ccc(C)cc1
• 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: 7.2335 ± 0.0018 Å
• b: 10.875 ± 0.003 Å
• c: 14.08 ± 0.004 Å
• α: 69.0021 ± 0.0018°
• β: 89.6 ± 0.002°
• γ: 73.302 ± 0.002°
• Cell volume: 984.7 ± 0.5 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298.15 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0991
• Residual factor for significantly intense reflections: 0.0792
• Weighted residual factors for significantly intense reflections: 0.2246
• Weighted residual factors for all reflections included in the refinement: 0.26
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No