Information card for entry 1513537

Structure parameters

• Chemical name: Boc-U-(S,S)-Phe-U-(S,S)-Phe-OET
• Formula: C37 H57 N4 O10.5
• Calculated formula: C37 H54 N4 O10.5
• SMILES: O=C(NC(C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CC(=O)OCC)(C)C)C[C@H](O)[C@@H](NC(=O)C(NC(=O)OC(C)(C)C)(C)C)Cc1ccccc1.O.O
• 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: 13.6287 ± 0.0014 Å
• b: 10.3904 ± 0.001 Å
• c: 29.171 ± 0.003 Å
• α: 90°
• β: 102.281 ± 0.003°
• γ: 90°
• Cell volume: 4036.3 ± 0.7 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: 3
• Hermann-Mauguin space group symbol: P 1 2 1
• Hall space group symbol: P 2y
• Residual factor for all reflections: 0.1931
• Residual factor for significantly intense reflections: 0.0881
• Weighted residual factors for significantly intense reflections: 0.1911
• Weighted residual factors for all reflections included in the refinement: 0.2405
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No