Information card for entry 2014969

Structure parameters

• Chemical name: N-[tert-Butoxycarbonylglycyl-(Z)-α,β-dehydrophenylalanylglycyl-(E)- α,β-dehydrophenylalanylphenylalanyl]-4-nitroaniline ethanol solvate
• Formula: C44 H49 N7 O10
• Calculated formula: C44 H49 N7 O10
• SMILES: C(C)(C)(C)OC(=O)NCC(=O)NC(=Cc1ccccc1)C(=O)NCC(=O)NC(=Cc1ccccc1)/C(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1ccc(cc1)N(=O)=O.OCC
• Title of publication: <i>N</i>-[<i>tert</i>-Butoxycarbonylglycyl-(<i>Z</i>)-α,β-dehydrophenylalanylglycyl-(<i>E</i>)-α,β-dehydrophenylalanylphenylalanyl]-4-nitroaniline ethanol solvate
• Authors of publication: Makowski, Maciej; Brzuszkiewicz, Anna; Lisowski, Marek; Lis, Tadeusz
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 7
• Pages of publication: o424 - o426
• a: 13.08 ± 0.004 Å
• b: 8.998 ± 0.003 Å
• c: 18.406 ± 0.005 Å
• α: 90°
• β: 99.37 ± 0.03°
• γ: 90°
• Cell volume: 2137.4 ± 1.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.1002
• Residual factor for significantly intense reflections: 0.0717
• Weighted residual factors for significantly intense reflections: 0.1681
• Weighted residual factors for all reflections included in the refinement: 0.1918
• Goodness-of-fit parameter for all reflections included in the refinement: 1.103
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes