Information card for entry 4024478

Structure parameters

• Formula: C15 H25 F3 N2 O4
• Calculated formula: C15 H25 F3 N2 O4
• SMILES: N([C@H](C(=O)OC(C)(C)C)C(C)C)C(=O)[C@H](CNC(=O)C)C(F)(F)F
• Title of publication: New Fluorinated Peptidomimetics through Tandem Aza-Michael Addition to α-Trifluoromethyl Acrylamide Acceptors: Synthesis and Conformational Study in Solid State and Solution
• Authors of publication: Santos Fustero; Gema Chiva; Julio Piera; Juan F. Sanz-Cervera; Alessandro Volonterio; Matteo Zanda; Carmen Ramírez de Arellano
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2009
• Journal volume: 74
• Pages of publication: 3122 - 3132
• a: 9.5958 ± 0.0019 Å
• b: 12.452 ± 0.003 Å
• c: 15.882 ± 0.003 Å
• α: 90.36 ± 0.03°
• β: 92.27 ± 0.03°
• γ: 98.29 ± 0.03°
• Cell volume: 1876.2 ± 0.7 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.1541
• Residual factor for significantly intense reflections: 0.0648
• Weighted residual factors for significantly intense reflections: 0.11
• Weighted residual factors for all reflections included in the refinement: 0.1325
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No