Information card for entry 1513535

Structure parameters

• Common name: PheBK
• Chemical name: ethyl 4-(tert-butoxycarbonylamino)-3-oxo-5-phenylpentanoate
• Formula: C18 H25 N O5
• Calculated formula: C18 H25 N O5
• SMILES: C(=O)(OC(C)(C)C)N[C@H](C(=O)CC(=O)OCC)Cc1ccccc1
• Title of publication: Exploring β-hydroxy γ-amino acids (statines) in the design of hybrid peptide foldamers.
• Authors of publication: Bandyopadhyay, Anupam; Malik, Ankita; Kumar, Mothukuri Ganesh; Gopi, Hosahudya N.
• Journal of publication: Organic letters
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 1
• Pages of publication: 294 - 297
• a: 9.563 ± 0.003 Å
• b: 9.128 ± 0.003 Å
• c: 10.913 ± 0.004 Å
• α: 90°
• β: 92.657 ± 0.007°
• γ: 90°
• Cell volume: 951.6 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Ambient diffracton pressure: 101.325 kPa
• 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: 0.1748
• Residual factor for significantly intense reflections: 0.0799
• Weighted residual factors for significantly intense reflections: 0.2006
• Weighted residual factors for all reflections included in the refinement: 0.244
• Goodness-of-fit parameter for all reflections included in the refinement: 1.127
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No