Information card for entry 4114551

Structure parameters

• Chemical name: (3R,4R)-1-[bis(trimethylsilyl)methyl]-3-isobutyl-3-[(4S)-4-phenyl-2- oxo-1,3-oxazolidin-3-yl]-azetidin-2-one
• Formula: C30 H44 N2 O3 Si2
• Calculated formula: C30 H44 N2 O3 Si2
• SMILES: [Si](C([Si](C)(C)C)N1C(=O)[C@](N2C(=O)OC[C@@H]2c2ccccc2)([C@H]1CC(C)C)Cc1ccccc1)(C)(C)C
• Title of publication: Development of a New Family of Conformationally Restricted Peptides as Potent Nucleators of β-Turns. Design, Synthesis, Structure, and Biological Evaluation of a β-Lactam Peptide Analogue of Melanostatin
• Authors of publication: Claudio Palomo; Jesus M. Aizpurua; Ana Benito; José Ignacio Miranda; Raluca M. Fratila; Carlos Matute; Maria Domercq; Federico Gago; Sonsoles Martin-Santamaria; Anthony Linden
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2003
• Journal volume: 125
• Pages of publication: 16243 - 16260
• a: 14.356 ± 0.002 Å
• b: 16.93 ± 0.002 Å
• c: 12.862 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3126.1 ± 0.7 ų
• Cell temperature: 173 ± 1 K
• Ambient diffraction temperature: 173 ± 1 K
• Number of distinct elements: 5
• 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: 0.0536
• Residual factor for significantly intense reflections: 0.0373
• Weighted residual factors for all reflections: 0.0345
• Weighted residual factors for significantly intense reflections: 0.0331
• Weighted residual factors for all reflections included in the refinement: 0.0331
• Goodness-of-fit parameter for all reflections: 1.731
• Goodness-of-fit parameter for all reflections included in the refinement: 1.662
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No