Information card for entry 4034429

Structure parameters

• Formula: C19 H19 N O6 S
• Calculated formula: C19 H19 N O6 S
• SMILES: S(=O)(=O)(N1[C@H]2[C@H]3O[C@@H]([C@@H]12)c1c3c(OC)ccc1OC)c1ccc(OC)cc1
• Title of publication: Three-Component Cycloaddition To Synthesize Aziridines and 1,2,3-Triazolines.
• Authors of publication: Chen, Shuqi; Yao, Yongqi; Yang, Wen; Lin, Qifu; Wang, Lin; Li, Huanyong; Chen, Donghan; Tan, Yun; Yang, Dingqiao
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• Journal volume: 84
• Journal issue: 18
• Pages of publication: 11863 - 11872
• a: 9.2602 ± 0.0009 Å
• b: 9.6004 ± 0.0009 Å
• c: 11.0248 ± 0.0008 Å
• α: 67.889 ± 0.008°
• β: 81.813 ± 0.008°
• γ: 89.11 ± 0.008°
• Cell volume: 898.01 ± 0.15 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 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: 0.0739
• Residual factor for significantly intense reflections: 0.0519
• Weighted residual factors for significantly intense reflections: 0.1177
• Weighted residual factors for all reflections included in the refinement: 0.1378
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0707
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No