Information card for entry 2212220

Structure parameters

• Chemical name: N-[tert-Butoxycarbonylglycyl-(Z)-α,β-dehydrophenylalanylglycyl- (Z)-α,β-dehydrophenylalanyl]glycine methyl ester
• Formula: C30 H35 N5 O8
• Calculated formula: C30 H35 N5 O8
• SMILES: N(CC(=O)N/C(=C\c1ccccc1)C(=O)NCC(=O)N/C(=C\c1ccccc1)C(=O)NCC(=O)OC)C(=O)OC(C)(C)C
• Title of publication: <i>N</i>-[<i>tert</i>-Butoxycarbonylglycyl-(<i>Z</i>)-α,β-dehydrophenylalanylglycyl-(<i>Z</i>)-α,β-dehydrophenylalanyl]glycine methyl ester
• Authors of publication: Makowski, Maciej; Lisowski, Marek; Mikołajczyk, Iwona; Lis, Tadeusz
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 2
• Pages of publication: o989 - o991
• a: 10.127 ± 0.003 Å
• b: 10.036 ± 0.003 Å
• c: 14.7 ± 0.004 Å
• α: 90°
• β: 90.23 ± 0.03°
• γ: 90°
• Cell volume: 1494 ± 0.7 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: 0.0406
• Residual factor for significantly intense reflections: 0.0378
• Weighted residual factors for significantly intense reflections: 0.0993
• Weighted residual factors for all reflections included in the refinement: 0.1019
• Goodness-of-fit parameter for all reflections included in the refinement: 1.123
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes