Information card for entry 7056141

Structure parameters

• Formula: C13 H15 N O3
• Calculated formula: C13 H15 N O3
• SMILES: O=C1NC[C@H]([C@@H]1C(=O)C)c1ccc(OC)cc1.O=C1NC[C@@H]([C@H]1C(=O)C)c1ccc(OC)cc1
• 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: 5.2152 ± 0.00007 Å
• b: 9.8984 ± 0.00014 Å
• c: 23.0406 ± 0.0003 Å
• α: 90°
• β: 94.557 ± 0.0005°
• γ: 90°
• Cell volume: 1185.65 ± 0.03 ų
• Cell temperature: 250 ± 2 K
• Ambient diffraction temperature: 250 ± 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: 0.0501
• Residual factor for significantly intense reflections: 0.0449
• Weighted residual factors for significantly intense reflections: 0.1212
• Weighted residual factors for all reflections included in the refinement: 0.1264
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No