Information card for entry 7153293

Structure parameters

• Formula: C17 H28 F3 N3 O3 S
• Calculated formula: C17 H28 F3 N3 O3 S
• SMILES: S(=O)(=O)([O-])C(F)(F)F.[NH+](c1c(cccc1)C(C)C)=C(NC(C)C)NC(C)C
• Title of publication: Zn(OTf)(2)-catalyzed addition of amines to carbodiimides: efficient synthesis of guanidines and unpredicted formation of Zn-N amido species.
• Authors of publication: Li, Dongzhen; Guang, Jie; Zhang, Wen-Xiong; Wang, Yang; Xi, Zhenfeng
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2010
• Journal volume: 8
• Journal issue: 8
• Pages of publication: 1816 - 1820
• a: 16.419 ± 0.003 Å
• b: 12.458 ± 0.003 Å
• c: 10.52 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2151.8 ± 0.8 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0482
• Residual factor for significantly intense reflections: 0.0441
• Weighted residual factors for significantly intense reflections: 0.0945
• Weighted residual factors for all reflections included in the refinement: 0.0977
• Goodness-of-fit parameter for all reflections included in the refinement: 1.082
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No