Information card for entry 1555632

Structure parameters

• Formula: C12 H13 N O3
• Calculated formula: C12 H13 N O3
• SMILES: O=C1N(CC1(OC(=O)c1ccccc1)C)C
• Title of publication: Iodine(III)-Catalyzed Cascade Reactions Enabling a Direct Access to β-Lactams and α-Hydroxy-β-amino Acids.
• Authors of publication: Patzelt, Christoph; Pöthig, Alexander; Gulder, Tanja
• Journal of publication: Organic letters
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 14
• Pages of publication: 3466 - 3469
• a: 12.5299 ± 0.0004 Å
• b: 11.0917 ± 0.0004 Å
• c: 15.3671 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2135.69 ± 0.13 ų
• Cell temperature: 123 K
• Ambient diffraction temperature: 123 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.053
• Residual factor for significantly intense reflections: 0.0399
• Weighted residual factors for significantly intense reflections: 0.0968
• Weighted residual factors for all reflections included in the refinement: 0.1045
• 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