Information card for entry 7154424

Structure parameters

• Formula: C15 H18 Cl F4 N O2
• Calculated formula: C15 H18 Cl F4 N O2
• SMILES: [Cl-].F[C@H]1C(c2ccc(cc2)C[C@H]([NH3+])C(=O)O)[C@@H](F)[C@@H](F)C[C@H]1F
• Title of publication: Fluorine containing amino acids: synthesis and peptide coupling of amino acids containing the all-cis tetrafluorocyclohexyl motif.
• Authors of publication: Ayoup, Mohammed Salah; Cordes, David B.; Slawin, Alexandra M. Z.; O'Hagan, David
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2015
• Journal volume: 13
• Journal issue: 20
• Pages of publication: 5621 - 5624
• a: 5.3827 ± 0.0019 Å
• b: 7.108 ± 0.002 Å
• c: 20.99 ± 0.007 Å
• α: 90°
• β: 97.301 ± 0.006°
• γ: 90°
• Cell volume: 796.6 ± 0.4 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.1193
• Residual factor for significantly intense reflections: 0.0966
• Weighted residual factors for significantly intense reflections: 0.2465
• Weighted residual factors for all reflections included in the refinement: 0.2711
• Goodness-of-fit parameter for all reflections included in the refinement: 0.978
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No