Information card for entry 4024477

Structure parameters

• Common name: gt444.2
• Formula: C21 H31 F3 N2 O3
• Calculated formula: C21 H31 F3 N2 O3
• SMILES: O=C(OC(C)(C)C)[C@@H](NC(=O)[C@H](CN[C@@H](C)c1ccccc1)C(F)(F)F)C(C)C
• 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: 9.6685 ± 0.0019 Å
• b: 20.336 ± 0.004 Å
• c: 23.189 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4559.4 ± 1.6 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: 0.0492
• Residual factor for significantly intense reflections: 0.0345
• Weighted residual factors for significantly intense reflections: 0.0733
• Weighted residual factors for all reflections included in the refinement: 0.0789
• Goodness-of-fit parameter for all reflections included in the refinement: 1.079
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No