Information card for entry 7063126

Structure parameters

• Formula: C34 H40 N4 O7
• Calculated formula: C34 H40 N4 O7
• SMILES: c1(cc(ccc1)C1=N[C@H](CO1)c1ccccc1)C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)OC)Cc1ccccc1)C(C)C.OC
• Title of publication: Oxazoline amino acid bioconjugates: one-pot synthesis and analysis of supramolecular interactions
• Authors of publication: Bakija, Marija; Perić, Berislav; Kirin, Srećko I.
• Journal of publication: New Journal of Chemistry
• Year of publication: 2024
• Journal volume: 48
• Journal issue: 19
• Pages of publication: 8702 - 8719
• a: 4.8579 ± 0.0001 Å
• b: 21.1948 ± 0.0004 Å
• c: 15.9374 ± 0.0003 Å
• α: 90°
• β: 91.905 ± 0.002°
• γ: 90°
• Cell volume: 1640.04 ± 0.06 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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: 0.0568
• Residual factor for significantly intense reflections: 0.0504
• Weighted residual factors for significantly intense reflections: 0.1544
• Weighted residual factors for all reflections included in the refinement: 0.1596
• Goodness-of-fit parameter for all reflections included in the refinement: 1.162
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No