Information card for entry 2311855

Structure parameters

• Chemical name: (<i>E</i>)-3-Benzylidene-1-methylpyrrolidine-2,5-dione
• Formula: C12 H11 N O2
• Calculated formula: C12 H11 N O2
• SMILES: C1(=O)/C(=C/c2ccccc2)CC(=O)N1C
• Title of publication: Highly functionalized alkenes produced from base-free organocatalytic Wittig reactions: (E)-3-benzylidenepyrrolidine-2,5-dione, (E)-3-benzylidene-1-methylpyrrolidine-2,5-dione and (E)-3-benzylidene-1-tert-butylpyrrolidine-2,5-dione.
• Authors of publication: Schirmer, Marie Luis; Spannenberg, Anke; Werner, Thomas
• Journal of publication: Acta crystallographica. Section C, Structural chemistry
• Year of publication: 2016
• Journal volume: 72
• Journal issue: Pt 6
• Pages of publication: 504 - 508
• a: 7.5977 ± 0.0004 Å
• b: 18.2537 ± 0.0009 Å
• c: 8.0187 ± 0.0004 Å
• α: 90°
• β: 116.727 ± 0.001°
• γ: 90°
• Cell volume: 993.27 ± 0.09 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• 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: 0.0474
• Residual factor for significantly intense reflections: 0.0397
• Weighted residual factors for significantly intense reflections: 0.1028
• Weighted residual factors for all reflections included in the refinement: 0.1097
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No