Information card for entry 7131582

Structure parameters

• Formula: C16 H20 F3 N3 O4
• Calculated formula: C16 H20 F3 N3 O4
• SMILES: O=C(N1[C@H](C(=O)NN(C(=O)c2ccc(cc2)C(F)(F)F)C)CCC1)C.O
• Title of publication: Synergistic n → π* and n_N → π*_Ar interactions in C-terminal modified prolines: effect on Xaa-Pro <i>cis</i>/<i>trans</i> equilibrium.
• Authors of publication: Deka, Jugal Kishore Rai; Borah, Debashree; Das, Paramesh; Sahariah, Biswajit; Vishnoi, Pratap; Sarma, Bani Kanta
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2023
• Journal volume: 59
• Journal issue: 40
• Pages of publication: 6080 - 6083
• a: 16.38 ± 0.003 Å
• b: 6.0768 ± 0.0012 Å
• c: 18.447 ± 0.004 Å
• α: 90°
• β: 93.389 ± 0.009°
• γ: 90°
• Cell volume: 1833 ± 0.6 ų
• Cell temperature: 300 ± 2 K
• Ambient diffraction temperature: 300.01 K
• Number of distinct elements: 5
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.1229
• Residual factor for significantly intense reflections: 0.0596
• Weighted residual factors for significantly intense reflections: 0.1572
• Weighted residual factors for all reflections included in the refinement: 0.195
• Goodness-of-fit parameter for all reflections included in the refinement: 0.997
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No