Information card for entry 1551027

Structure parameters

• Formula: C18 H27.88 F N3 O3.94
• Calculated formula: C18 H27.88 F N3 O3.94
• SMILES: Fc1ccc([C@@H](NC(=O)C(NC(=O)C(NC(=O)C)(C)C)(C)C)C)cc1.O
• Title of publication: Single-Conformation Spectroscopy of Capped Aminoisobutyric Acid Dipeptides: The Effect of C-Terminal Cap Chromophores on Conformation.
• Authors of publication: Fischer, Joshua L.; Elvir, Brayan R.; DeLucia, Sally-Ann; Blodgett, Karl N.; Zeller, Matthias; Kubasik, Matthew A.; Zwier, Timothy S.
• Journal of publication: The journal of physical chemistry. A
• Year of publication: 2019
• Journal volume: 123
• Journal issue: 19
• Pages of publication: 4178 - 4187
• a: 8.5837 ± 0.0003 Å
• b: 12.3394 ± 0.0004 Å
• c: 19.5795 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2073.82 ± 0.12 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• 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: 0.0373
• Residual factor for significantly intense reflections: 0.035
• Weighted residual factors for significantly intense reflections: 0.0958
• Weighted residual factors for all reflections included in the refinement: 0.0981
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No