Information card for entry 7131583

Structure parameters

• Formula: C16 H25 N3 O6
• Calculated formula: C16 H25 N3 O6
• SMILES: O=C(NN(C(=O)c1ccc(OC)cc1)C)[C@H]1N(C(=O)C)CCC1.O.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: 9.5736 ± 0.0009 Å
• b: 8.788 ± 0.0007 Å
• c: 11.6294 ± 0.0011 Å
• α: 90°
• β: 106.122 ± 0.004°
• γ: 90°
• Cell volume: 939.94 ± 0.15 ų
• Cell temperature: 299 ± 2 K
• Ambient diffraction temperature: 298.74 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0763
• Residual factor for significantly intense reflections: 0.0393
• Weighted residual factors for significantly intense reflections: 0.0867
• Weighted residual factors for all reflections included in the refinement: 0.1053
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No