Information card for entry 4033026

Structure parameters

• Formula: C17 H23 F3 N O4 P
• Calculated formula: C17 H23 F3 N O4 P
• SMILES: P(=O)(OCC)(OCC)[C@@]1(NC(=O)C)C[C@@]1(c1ccc(cc1)C(F)(F)F)C
• 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: 10.2112 ± 0.0002 Å
• b: 17.8559 ± 0.0005 Å
• c: 21.0675 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3841.24 ± 0.15 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.041
• Residual factor for significantly intense reflections: 0.0394
• Weighted residual factors for significantly intense reflections: 0.1051
• Weighted residual factors for all reflections included in the refinement: 0.1071
• Goodness-of-fit parameter for all reflections included in the refinement: 1.006
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No