Information card for entry 7159660

Structure parameters

• Formula: C17 H13 N O
• Calculated formula: C17 H13 N O
• SMILES: C1(=O)C=C([C@H]2[C@H](c3ccccc3)N12)c1ccccc1.C1(=O)C=C([C@@H]2[C@@H](c3ccccc3)N12)c1ccccc1
• Title of publication: One-pot synthesis of γ-lactams from ketoaziridines.
• Authors of publication: Martelli, Lorena S. R.; da Silva, Otavio A. M.; Zukerman-Schpector, Julio; Corrêa, Arlene G
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2023
• Journal volume: 21
• Journal issue: 46
• Pages of publication: 9128 - 9132
• a: 11.28 ± 0.003 Å
• b: 9.997 ± 0.003 Å
• c: 11.637 ± 0.004 Å
• α: 90°
• β: 91.08 ± 0.02°
• γ: 90°
• Cell volume: 1312 ± 0.7 ų
• Cell temperature: 290 ± 2 K
• Ambient diffraction temperature: 290 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1339
• Residual factor for significantly intense reflections: 0.0495
• Weighted residual factors for significantly intense reflections: 0.0838
• Weighted residual factors for all reflections included in the refinement: 0.1104
• Goodness-of-fit parameter for all reflections included in the refinement: 0.703
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No