Information card for entry 4036052

Structure parameters

• Formula: C41 H44 Cl6 N5 O4
• Calculated formula: C41 H44 Cl6 N5 O4
• SMILES: ClC(Cl)Cl.ClC(Cl)Cl.O=C(NC1(N(C(=O)CC1)Cc1ccccc1)Cc1ccccc1)C.O=C(NC1(N(C(=O)CC1)Cc1ccccc1)Nc1ccccc1)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: 6.6014 ± 0.0015 Å
• b: 9.469 ± 0.002 Å
• c: 35.287 ± 0.008 Å
• α: 93.454 ± 0.005°
• β: 93.826 ± 0.005°
• γ: 98.649 ± 0.005°
• Cell volume: 2170.3 ± 0.8 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1283
• Residual factor for significantly intense reflections: 0.0913
• Weighted residual factors for significantly intense reflections: 0.2631
• Weighted residual factors for all reflections included in the refinement: 0.3006
• Goodness-of-fit parameter for all reflections included in the refinement: 0.781
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No