Information card for entry 4036045

Structure parameters

• Formula: C20 H30 N2 O3
• Calculated formula: C20 H30 N2 O3
• SMILES: O=C(OC(C)(C)C)N[C@]1(N(C(=O)CC1)Cc1ccccc1)[C@@H](C)CC
• Title of publication: Direct Transformation of N-protected α,β-Unsaturated γ-Amino Amides into γ-Lactams through a Base Mediated Molecular Rearrangement.
• Authors of publication: Ganesh Kumar, Mothukuri; Veeresh, Kuruva; Nalawade, Sachin A.; Nithun, Raj V.; Gopi, Hosahudya N.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• a: 6.696 ± 0.002 Å
• b: 13.783 ± 0.004 Å
• c: 10.694 ± 0.004 Å
• α: 90°
• β: 102.69 ± 0.008°
• γ: 90°
• Cell volume: 962.9 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.0798
• Residual factor for significantly intense reflections: 0.0599
• Weighted residual factors for significantly intense reflections: 0.147
• Weighted residual factors for all reflections included in the refinement: 0.1601
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No