Information card for entry 4027862

Structure parameters

• Chemical name: 2-(2-{(3R)-benzyl-3-[2-(tert-butoxycarbonylamino)-(2S)-propanamido]- 2-oxoazetidin-1-yl}-2-methylpro panamido)-(2R)-propanamide
• Formula: C25 H39 N5 O7
• Calculated formula: C25 H39 N5 O7
• SMILES: O=C(N[C@]1(C(=O)N(C(C(=O)N[C@@H](C(=O)N)C)(C)C)C1)Cc1ccccc1)[C@@H](NC(=O)OC(C)(C)C)C.O
• Title of publication: Chirality-Driven Folding of Short β-Lactam Pseudopeptides
• Authors of publication: Jesus M. Aizpurua; Claudio Palomo; Eva Balentová; Azucena Jimenez; Elena Andreieff; Maialen Sagartzazu-Aizpurua; José Ignacio Miranda; Anthony Linden
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2013
• Journal volume: 78
• Pages of publication: 224 - 237
• a: 10.4604 ± 0.0002 Å
• b: 9.9778 ± 0.0002 Å
• c: 14.1658 ± 0.0003 Å
• α: 90°
• β: 106.443 ± 0.0011°
• γ: 90°
• Cell volume: 1418.04 ± 0.05 ų
• Cell temperature: 160 ± 1 K
• Ambient diffraction temperature: 160 ± 1 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: 0.0619
• Residual factor for significantly intense reflections: 0.0537
• Weighted residual factors for significantly intense reflections: 0.1409
• Weighted residual factors for all reflections included in the refinement: 0.1478
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No