Information card for entry 2239828

Structure parameters

• Chemical name: 1,3-Dimethyl-3-phenylpyrrolidine-2,5-dione
• Formula: C12 H13 N O2
• Calculated formula: C12 H13 N O2
• SMILES: O=C1N(C(=O)CC1(c1ccccc1)C)C
• Title of publication: Crystal structure of 1,3-dimethyl-3-phenylpyrrolidine-2,5-dione: a clinically used anticonvulsant
• Authors of publication: Ordonez, Carlos; Pavlovetc, Ilia M.; Khrustalev, Victor N.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 9
• Pages of publication: o942 - o943
• a: 10.517 ± 0.005 Å
• b: 7.383 ± 0.003 Å
• c: 13.568 ± 0.006 Å
• α: 90°
• β: 102.332 ± 0.006°
• γ: 90°
• Cell volume: 1029.2 ± 0.8 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0613
• Residual factor for significantly intense reflections: 0.0431
• Weighted residual factors for significantly intense reflections: 0.104
• Weighted residual factors for all reflections included in the refinement: 0.1167
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes