Information card for entry 2200282

Structure parameters

• Common name: Methyl 1-{N-[N-(benzyloxycarbonyl)-α-aminoisobutyryl]-α-aminoisobutyryl}- 4-hydroxypyrrolidine-2-carboxylate ethanol solvate
• Formula: C24 H37 N3 O8
• Calculated formula: C24 H37 N3 O8
• SMILES: COC(=O)[C@@H]1C[C@H](CN1C(=O)C(NC(=O)C(NC(=O)OCc1ccccc1)(C)C)(C)C)O.CCO
• Title of publication: Tripeptide Z‒Aib‒Aib‒Hyp‒OMe
• Authors of publication: Geßmann, Renate; Brückner, Hans; Kokkinidis, Michael
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2001
• Journal volume: 57
• Journal issue: 6
• Pages of publication: o492 - o494
• a: 11.698 ± 0.002 Å
• b: 11.698 ± 0.002 Å
• c: 19.643 ± 0.015 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2688 ± 2 ų
• Cell temperature: 293 K
• Number of distinct elements: 4
• Space group number: 76
• Hermann-Mauguin space group symbol: P 41
• Hall space group symbol: P 4w
• Residual factor for all reflections: 0.0985
• Residual factor for significantly intense reflections: 0.0777
• Weighted residual factors for all reflections included in the refinement: 0.211
• Goodness-of-fit parameter for all reflections included in the refinement: 1.082
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes