Information card for entry 2019675

Structure parameters

• Common name: Tetramethyl 4,4'-(ethane-1,2-diylidene)bis(5-oxo-1-mesityl-4,5-dihydro-1<i>H</i>-pyrrole-2,3-dicarboxylate)
• Chemical name: Tetramethyl 4,4'-(ethane-1,2-diylidene)bis[5-oxo-1-(2,4,6-trimethylphenyl)-4,5-dihydro-1<i>H</i>-pyrrole-2,3-dicarboxylate]
• Formula: C36 H36 N2 O10
• Calculated formula: C36 H36 N2 O10
• SMILES: c1(c(cc(cc1C)C)C)N1C(=C(/C(=C/C=C2/C(=C(N(c3c(cc(cc3C)C)C)C2=O)C(=O)OC)C(=O)OC)C1=O)C(=O)OC)C(=O)OC
• Title of publication: NMR analysis of a series of 1,2-bis(1-<i>R</i>-5-oxo-2,3-dihydro-1<i>H</i>-pyrrol-4-ylidene)ethanes and X-ray crystal structure analysis of the <i>R</i> = mesityl compound
• Authors of publication: Liu, Qi; Song, Xiu-Qing; Yan, Hong
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 10
• Pages of publication: 965 - 970
• a: 8.4573 ± 0.0017 Å
• b: 19.181 ± 0.004 Å
• c: 10.936 ± 0.002 Å
• α: 90°
• β: 103.74 ± 0.03°
• γ: 90°
• Cell volume: 1723.3 ± 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.092
• Residual factor for significantly intense reflections: 0.0677
• Weighted residual factors for significantly intense reflections: 0.1779
• Weighted residual factors for all reflections included in the refinement: 0.1977
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes