Information card for entry 4078825

Structure parameters

• Formula: C14 H25 F3 N2 O7 Si
• Calculated formula: C14 H25 F3 N2 O7 Si
• SMILES: C[Si](C)(C)C[C@](C(=O)OC)(C)NC(=O)[C@H](CC(=O)O)[NH3+].C(C(=O)[O-])(F)(F)F
• Title of publication: Silicon-Containing Dipeptidic Aspartame and Neotame Analogues
• Authors of publication: Dörrich, Steffen; Falgner, Steffen; Schweeberg, Sarah; Burschka, Christian; Brodin, Peter; Wissing, Britt Marie; Basta, Babro; Schell, Peter; Bauer, Udo; Tacke, Reinhold
• Journal of publication: Organometallics
• Year of publication: 2012
• Journal volume: 31
• Journal issue: 16
• Pages of publication: 5903
• a: 5.8981 ± 0.0003 Å
• b: 10.9256 ± 0.0006 Å
• c: 29.657 ± 0.0016 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1911.11 ± 0.18 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.0298
• Residual factor for significantly intense reflections: 0.0273
• Weighted residual factors for significantly intense reflections: 0.0689
• Weighted residual factors for all reflections included in the refinement: 0.0704
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No