Information card for entry 7131584

Structure parameters

• Formula: C15 H19 N3 O3
• Calculated formula: C15 H19 N3 O3
• SMILES: O=C(N(NC(=O)[C@@H]1N(C(=O)C)CCC1)C)c1ccccc1
• 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: 8.364 ± 0.0003 Å
• b: 10.6149 ± 0.0005 Å
• c: 17.5618 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1559.19 ± 0.12 ų
• Cell temperature: 299.99 K
• Ambient diffraction temperature: 299.99 K
• Number of distinct elements: 4
• 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: 0.0761
• Residual factor for significantly intense reflections: 0.0401
• Weighted residual factors for significantly intense reflections: 0.0904
• Weighted residual factors for all reflections included in the refinement: 0.1141
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1213
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No