Information card for entry 2011892

Structure parameters

• Formula: C12 H11 N O3
• Calculated formula: C12 H11 N O3
• SMILES: N1(CC(=O)/C(=C(O)\C)C1=O)c1ccccc1
• Title of publication: 3-(1-Hydroxyethylidene)-1-phenylpyrrolidine-2,4-dione
• Authors of publication: Ellis, Dianne D.; Spek, Anthony L.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2001
• Journal volume: 57
• Journal issue: 4
• Pages of publication: 433 - 434
• a: 6.5984 ± 0.0005 Å
• b: 7.1839 ± 0.0004 Å
• c: 11.2817 ± 0.0006 Å
• α: 103.084 ± 0.004°
• β: 98.38 ± 0.005°
• γ: 102.485 ± 0.005°
• Cell volume: 497.81 ± 0.06 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0677
• Residual factor for significantly intense reflections: 0.0439
• Weighted residual factors for all reflections included in the refinement: 0.1155
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes