Information card for entry 2240260

Structure parameters

• Common name: <i>N</i>-(tert-butoxycarbonyl)phenylalanyldehydroalanine isopropyl ester
• Chemical name: <i>N</i>-(<i>tert</i>-Butoxycarbonyl)phenylalanyldehydroalanine isopropyl ester
• Formula: C20 H28 N2 O5
• Calculated formula: C20 H28 N2 O5
• SMILES: C(C)(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)NC(=C)C(=O)OC(C)C
• Title of publication: Crystal structure of <i>N</i>-(<i>tert</i>-butoxycarbonyl)phenylalanyldehydroalanine isopropyl ester (Boc‒Phe‒ΔAla‒OiPr)
• Authors of publication: Lenartowicz, Paweł; Makowski, Maciej; Zarychta, Bartosz; Ejsmont, Krzysztof
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 12
• Pages of publication: 599 - 602
• a: 5.2123 ± 0.0002 Å
• b: 9.5031 ± 0.0003 Å
• c: 41.3363 ± 0.0017 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2047.51 ± 0.13 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 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: 0.0624
• Residual factor for significantly intense reflections: 0.0458
• Weighted residual factors for significantly intense reflections: 0.0748
• Weighted residual factors for all reflections included in the refinement: 0.0785
• Goodness-of-fit parameter for all reflections included in the refinement: 0.984
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes