Information card for entry 2239518

Structure parameters

• Common name: oxopropylidene pyrrolidin
• Chemical name: (<i>E</i>)-1-Benzyl-5-(3,3,3-trichloro-2-oxopropylidene)pyrrolidin-2-one
• Formula: C14 H12 Cl3 N O2
• Calculated formula: C14 H12 Cl3 N O2
• SMILES: O=C1CCC(=C\C(=O)C(Cl)(Cl)Cl)/N1Cc1ccccc1
• Title of publication: (<i>5E</i>)-1-Benzyl-5-(3,3,3-trichloro-2-oxopropylidene)pyrrolidin-2-one
• Authors of publication: Fabiani Claro Flores, Alex; Correia Flores, Darlene; Rosa de Menezes Vicenti, Juliano; Pizzuti, Lucas; Teixeira Campos, Patrick
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 6
• Pages of publication: o629 - o630
• a: 15.7822 ± 0.0005 Å
• b: 5.8465 ± 0.0002 Å
• c: 17.4107 ± 0.0005 Å
• α: 90°
• β: 105.885 ± 0.001°
• γ: 90°
• Cell volume: 1545.15 ± 0.08 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1175
• Residual factor for significantly intense reflections: 0.0538
• Weighted residual factors for significantly intense reflections: 0.1686
• Weighted residual factors for all reflections included in the refinement: 0.217
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes