Information card for entry 4027860

Structure parameters

• Chemical name: (3R)-3-acetamido-3-methyl-1-[1-(N-methylcarbamoyl)isopropyl]azetidin-2-one
• Formula: C11 H19 N3 O3
• Calculated formula: C11 H19 N3 O3
• SMILES: O=C1N(C[C@]1(NC(=O)C)C)C(C(=O)NC)(C)C
• 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: 5.7004 ± 0.0002 Å
• b: 7.3619 ± 0.0003 Å
• c: 8.3143 ± 0.0003 Å
• α: 108.938 ± 0.0017°
• β: 90.932 ± 0.002°
• γ: 104.803 ± 0.002°
• Cell volume: 317.19 ± 0.02 ų
• Cell temperature: 160 ± 1 K
• Ambient diffraction temperature: 160 ± 1 K
• Number of distinct elements: 4
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0421
• Residual factor for significantly intense reflections: 0.039
• Weighted residual factors for significantly intense reflections: 0.0987
• Weighted residual factors for all reflections included in the refinement: 0.102
• Goodness-of-fit parameter for all reflections included in the refinement: 1.091
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No