Information card for entry 7131585

Structure parameters

• Formula: C16 H18 N4 O3
• Calculated formula: C16 H18 N4 O3
• 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: 6.8839 ± 0.0004 Å
• b: 14.6506 ± 0.0011 Å
• c: 16.5975 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1673.9 ± 0.2 ų
• Cell temperature: 297.42 K
• Ambient diffraction temperature: 297.42 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: 0.1563
• Residual factor for significantly intense reflections: 0.0495
• Weighted residual factors for significantly intense reflections: 0.1235
• Weighted residual factors for all reflections included in the refinement: 0.199
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1442
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No