Information card for entry 1550886

Structure parameters

• Formula: C18 H32 B F3 N3 O5.5 S Si
• Calculated formula: C18 H32 B F3 N3 O5.5 S Si
• SMILES: S(=O)(=O)([O-])C(F)(F)F.[Si](N1C=C(N2B1C=CC=C2)CC([NH3+])C(=O)OCC)(C)(C)C(C)(C)C.O
• Title of publication: Synthesis and Characterization of an Unnatural Boron and Nitrogen-containing Tryptophan Analogue and its Incorporation into Proteins
• Authors of publication: Boknevitz, Katherine; Italia, James S.; Li, Bo; Chatterjee, Abhishek; Liu, Shih-Yuan
• Journal of publication: Chemical Science
• Year of publication: 2019
• a: 15.3865 ± 0.0016 Å
• b: 6.5658 ± 0.0007 Å
• c: 26.361 ± 0.003 Å
• α: 90°
• β: 90.703 ± 0.003°
• γ: 90°
• Cell volume: 2662.9 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 8
• 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: 0.0829
• Residual factor for significantly intense reflections: 0.0524
• Weighted residual factors for significantly intense reflections: 0.1414
• Weighted residual factors for all reflections included in the refinement: 0.1538
• Goodness-of-fit parameter for all reflections included in the refinement: 1.092
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No