Information card for entry 4030564

Structure parameters

• Formula: C17 H20 O5
• Calculated formula: C17 H20 O5
• SMILES: OC[C@H](Oc1ccc(C)cc1OC)[C@@H](O)c1ccc(O)cc1
• Title of publication: Synthesis of enantiomerically pure lignin dimer models for catalytic selectivity studies.
• Authors of publication: Njiojob, Costyl N.; Rhinehart, Jennifer L.; Bozell, Joseph J.; Long, Brian K.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2015
• Journal volume: 80
• Journal issue: 3
• Pages of publication: 1771 - 1780
• a: 4.8196 ± 0.0001 Å
• b: 12.2685 ± 0.0002 Å
• c: 24.9326 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1474.25 ± 0.05 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 3
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0399
• Residual factor for significantly intense reflections: 0.0384
• Weighted residual factors for significantly intense reflections: 0.1131
• Weighted residual factors for all reflections included in the refinement: 0.1147
• Goodness-of-fit parameter for all reflections included in the refinement: 1.094
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No