Information card for entry 2007312

Structure parameters

• Chemical name: 5,5'-diacetyl-2,2',3,3'-tetramethoxy-1,1'-biphenyl
• Formula: C20 H22 O6
• Calculated formula: C20 H22 O6
• SMILES: COc1c(OC)cc(cc1c1cc(cc(c1OC)OC)C(=O)C)C(=O)C
• Title of publication: Lignin Model Compounds: 4,4'-<i>O</i>-Dimethyldehydrodiacetovanillone and 4,4'-<i>O</i>-Diethyldehydrodiacetovanillone
• Authors of publication: Ferreira, Márcia A.; Costa, Márcia D. D.; Mendes, Isolda M. C.; Drumond, Mariza G.; Piló-Veloso, Dorila; Fernandes, Nelson G.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1998
• Journal volume: 54
• Journal issue: 6
• Pages of publication: 837 - 840
• a: 20.09 ± 0.002 Å
• b: 7.0879 ± 0.0006 Å
• c: 15.414 ± 0.001 Å
• α: 90°
• β: 124.513 ± 0.004°
• γ: 90°
• Cell volume: 1808.6 ± 0.3 ų
• Cell temperature: 298 K
• Ambient diffraction temperature: 298 K
• Number of distinct elements: 3
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0602
• Residual factor for significantly intense reflections: 0.0602
• Weighted residual factors for all reflections: 0.0886
• Weighted residual factors for significantly intense reflections: 0.0886
• Goodness-of-fit parameter for all reflections: 1.8505
• Goodness-of-fit parameter for significantly intense reflections: 1.8505
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No