Information card for entry 4078824

Structure parameters

• Formula: C12 H28 N2 O7 Si
• Calculated formula: C12 H28 N2 O7 Si
• SMILES: C[Si](C)(C)C[C@](C(=O)OC)(C)NC(=O)[C@H](CC(=O)[O-])[NH3+].O.O
• 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: 6.9005 ± 0.0014 Å
• b: 6.3367 ± 0.0013 Å
• c: 20.75 ± 0.004 Å
• α: 90°
• β: 99.38 ± 0.03°
• γ: 90°
• Cell volume: 895.2 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0572
• Residual factor for significantly intense reflections: 0.0419
• Weighted residual factors for significantly intense reflections: 0.1019
• Weighted residual factors for all reflections included in the refinement: 0.1132
• Goodness-of-fit parameter for all reflections included in the refinement: 0.972
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No