Information card for entry 7056140

Structure parameters

• Formula: C17 H15 N O2
• Calculated formula: C17 H15 N O2
• SMILES: O=C1NC[C@@H]([C@H]1C(=O)c1ccccc1)c1ccccc1.O=C1NC[C@H]([C@@H]1C(=O)c1ccccc1)c1ccccc1
• Title of publication: A synthetic route towards 3,4-disubstituted pyrrolidin-2-ones via a Michael addition and reductive ring closing strategy
• Authors of publication: Dawange, Monali; Parekh, Nikita; Kumbhar, Avinash; Dehaen, Wim; Kusurkar, Radhika
• Journal of publication: New J. Chem.
• Year of publication: 2017
• Journal volume: 41
• Journal issue: 9
• Pages of publication: 3612
• a: 5.6408 ± 0.0008 Å
• b: 10.3136 ± 0.001 Å
• c: 12.233 ± 0.002 Å
• α: 74.13 ± 0.005°
• β: 89.422 ± 0.006°
• γ: 86.861 ± 0.006°
• Cell volume: 683.52 ± 0.16 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0966
• Residual factor for significantly intense reflections: 0.0806
• Weighted residual factors for significantly intense reflections: 0.24
• Weighted residual factors for all reflections included in the refinement: 0.2647
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No