Information card for entry 4036047

Structure parameters

• Formula: C22 H30 N3 O3
• Calculated formula: C22 H30 N3 O3
• SMILES: O=C1N(C(NC(=O)OC(C)(C)C)(CC1)Cc1c2c([nH]c1)cccc2)CC(C)C
• 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: 6.8063 ± 0.0018 Å
• b: 13.002 ± 0.004 Å
• c: 13.629 ± 0.004 Å
• α: 110.694 ± 0.006°
• β: 92.523 ± 0.007°
• γ: 99.327 ± 0.007°
• Cell volume: 1106.6 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.2859
• Residual factor for significantly intense reflections: 0.0841
• Weighted residual factors for significantly intense reflections: 0.1747
• Weighted residual factors for all reflections included in the refinement: 0.2362
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No