Information card for entry 4027859

Structure parameters

• Chemical name: (3R)-3-acetamido-3-methyl-1-[1-(1S)-(N-methylcarbamoyl)phenylmethyl]azetidin- 2-one
• Formula: C15 H19 N3 O3
• Calculated formula: C15 H19 N3 O3
• SMILES: O=C1N(C[C@]1(NC(=O)C)C)[C@H](C(=O)NC)c1ccccc1
• 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: 9.138 ± 0.0006 Å
• b: 9.382 ± 0.0006 Å
• c: 17.5827 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1507.41 ± 0.17 ų
• Cell temperature: 160 ± 1 K
• Ambient diffraction temperature: 160 ± 1 K
• Number of distinct elements: 4
• 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: 0.059
• Residual factor for significantly intense reflections: 0.0457
• Weighted residual factors for significantly intense reflections: 0.1097
• Weighted residual factors for all reflections included in the refinement: 0.1208
• Goodness-of-fit parameter for all reflections included in the refinement: 1.073
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No