Information card for entry 2007311

Structure parameters

• Chemical name: 5-5'-diacetyl-2-2'-diethoxy-3-3'-dimethoxy-1,1'-biphenyl
• Formula: C22 H26 O6
• Calculated formula: C22 H26 O6
• SMILES: CCOc1c(OC)cc(cc1c1cc(cc(c1OCC)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: 11.4731 ± 0.0004 Å
• b: 12.2009 ± 0.0004 Å
• c: 17.6234 ± 0.0007 Å
• α: 72.477 ± 0.003°
• β: 75.764 ± 0.003°
• γ: 62.294 ± 0.002°
• Cell volume: 2066.3 ± 0.14 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0775
• Residual factor for significantly intense reflections: 0.0488
• Weighted residual factors for all reflections: 0.0601
• Weighted residual factors for significantly intense reflections: 0.0562
• Goodness-of-fit parameter for all reflections: 2.099
• Goodness-of-fit parameter for significantly intense reflections: 2.305
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No