Information card for entry 2211879

Structure parameters

• Chemical name: N-[tert-butoxycarbonyl-glycyl-(E)-α,β-dehydrophenylalanylglycylglycyl- (E)-α,β-dehydrophenylalanyl]glycine
• Formula: C31 H36 N6 O9
• Calculated formula: C31 H36 N6 O9
• SMILES: N(CC(=O)N/C(=C/c1ccccc1)C(=O)NCC(=O)NCC(=O)N/C(=C/c1ccccc1)C(=O)NCC(=O)O)C(=O)OC(C)(C)C
• Title of publication: <i>N</i>-[<i>tert</i>-Butoxycarbonylglycyl-(<i>E</i>)-α,β-dehydrophenylalanylglycylglycyl-(<i>E</i>)-α,β-dehydrophenylalanyl]glycine
• Authors of publication: Makowski, Maciej; Lisowski, Marek; Iwona Mikołajczyk; Lis, Tadeusz
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 1
• Pages of publication: o19 - o21
• a: 9.552 ± 0.002 Å
• b: 14.008 ± 0.003 Å
• c: 24.214 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3239.9 ± 1.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.0657
• Residual factor for significantly intense reflections: 0.0573
• Weighted residual factors for significantly intense reflections: 0.1429
• Weighted residual factors for all reflections included in the refinement: 0.1526
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes