Information card for entry 4027854

Structure parameters

• Formula: C18 H30 F N O6
• Calculated formula: C18 H30 F N O6
• SMILES: COC(=O)[C@]1(C[C@]1(C(C)C)F)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C.COC(=O)[C@@]1(C[C@@]1(C(C)C)F)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
• Title of publication: Synthesis of Fluorinated Cyclopropyl Amino Acid Analogues: Toward the Synthesis of Original Fluorinated Peptidomimetics.
• Authors of publication: Gaëlle Milanole; Samuel Couve-Bonnaire; Jean-François Bonfanti; Philippe Jubault; Xavier Pannecoucke
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2013
• Journal volume: 78
• Pages of publication: 212 - 223
• a: 17.3383 ± 0.0013 Å
• b: 10.5149 ± 0.0008 Å
• c: 12.2836 ± 0.0009 Å
• α: 90°
• β: 98.172 ± 0.001°
• γ: 90°
• Cell volume: 2216.7 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0803
• Residual factor for significantly intense reflections: 0.0527
• Weighted residual factors for significantly intense reflections: 0.142
• Weighted residual factors for all reflections included in the refinement: 0.1616
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No