Information card for entry 2105592

Structure parameters

• Chemical name: N-tert-butyloxycarbonyl-L-phenylalanyl-L-leucine benzyl ester
• Formula: C27 H36 N2 O5
• Calculated formula: C27 H36 N2 O5
• SMILES: CC(C[C@@H](C(=O)OCc1ccccc1)NC(=O)[C@@H](NC(=O)OC(C)(C)C)Cc1ccccc1)C
• Title of publication: Structure and molecular modelling of protected dipeptide fragment (Boc‒Phe‒Leu‒OBzl) of enkephalin
• Authors of publication: Antolić, S.; Teichert, M.; Sheldrick, G.; Kojić-Prodić, B.; Čudić, M.; Horvat, Š.
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 1999
• Journal volume: 55
• Journal issue: 6
• Pages of publication: 975 - 984
• a: 13.706 ± 0.003 Å
• b: 22.8 ± 0.005 Å
• c: 30.674 ± 0.006 Å
• α: 90°
• β: 97.15 ± 0.03°
• γ: 90°
• Cell volume: 9511 ± 4 ų
• Cell temperature: 133 ± 2 K
• Ambient diffraction temperature: 133 ± 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: 0.0569
• Residual factor for significantly intense reflections: 0.0455
• Weighted residual factors for all reflections included in the refinement: 0.1035
• Goodness-of-fit parameter for all reflections included in the refinement: 1.129
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No