Information card for entry 2205090

Structure parameters

• Chemical name: 1-tert-Butyl-3-(α-Hydroxy-4-isopropylbenzylidene)pyrrolidine-2,4-dione
• Formula: C18 H23 N O3
• Calculated formula: C18 H23 N O3
• SMILES: OC(=C1/C(=O)CN(C1=O)C(C)(C)C)/c1ccc(cc1)C(C)C
• Title of publication: 1-<i>tert</i>-Butyl-3-(α-hydroxy-4-isopropylbenzylidene)pyrrolidine-2,4-dione
• Authors of publication: Hai-Zhen Xu; Xin Zhang; Xiao-Jun Zhao; Gui-Sheng Yu
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 2
• Pages of publication: o292 - o294
• a: 14.896 ± 0.003 Å
• b: 5.968 ± 0.0011 Å
• c: 18.894 ± 0.004 Å
• α: 90°
• β: 95.752 ± 0.004°
• γ: 90°
• Cell volume: 1671.2 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.1166
• Residual factor for significantly intense reflections: 0.0609
• Weighted residual factors for significantly intense reflections: 0.1652
• Weighted residual factors for all reflections included in the refinement: 0.2068
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes