Information card for entry 4033025

Structure parameters

• Formula: C17 H24 F3 N O4.5 P
• Calculated formula: C17 H24 F3 N O4.5 P
• SMILES: P(=O)(OCC)(OCC)[C@]1(NC(=O)C)[C@](c2ccc(cc2)C(F)(F)F)(C1)C.P(=O)(OCC)(OCC)[C@@]1(NC(=O)C)[C@@](c2ccc(cc2)C(F)(F)F)(C1)C.O
• Title of publication: Transition-Metal-Free [3+2] Cycloaddition of Dehydroaminophosphonates and N-Tosylhydrazones: Access to Aminocyclopropanephosphonates with Adjacent Quaternary-Tetrasubstituted Carbon Centers.
• Authors of publication: Wu, Wanqing; Lin, Zhiming; Zhu, Chuanle; Chen, Pengquan; Li, Jiawei; Jiang, Huanfeng
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2017
• Journal volume: 82
• Journal issue: 23
• Pages of publication: 12746 - 12756
• a: 18.3954 ± 0.0006 Å
• b: 10.8878 ± 0.0004 Å
• c: 19.5641 ± 0.0007 Å
• α: 90°
• β: 94.55 ± 0.003°
• γ: 90°
• Cell volume: 3906.1 ± 0.2 ų
• Cell temperature: 100.01 ± 0.1 K
• Ambient diffraction temperature: 100.01 ± 0.1 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0635
• Residual factor for significantly intense reflections: 0.056
• Weighted residual factors for significantly intense reflections: 0.1429
• Weighted residual factors for all reflections included in the refinement: 0.15
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No