Information card for entry 4025701

Structure parameters

• Formula: C21 H26 O6
• Calculated formula: C21 H26 O6
• SMILES: C1(OC[C@H]([C@H](O1)c1cc(OC)c(O)cc1)c1cc(OC)c(OC)cc1)(C)C.C1(OC[C@@H]([C@@H](O1)c1cc(OC)c(O)cc1)c1cc(OC)c(OC)cc1)(C)C
• Title of publication: Nature and Kinetic Analysis of Carbon-Carbon Bond Fragmentation Reactions of Cation Radicals Derived from SET-Oxidation of Lignin Model Compounds
• Authors of publication: Dae Won Cho; Ramakrishnan Parthasarathi; Adam S. Pimentel; Gabriel D. Maestas; Hea Jung Park; Ung Chan Yoon; Debra Dunaway-Mariano; S. Gnanakaran; Paul Langan; Patrick S. Mariano
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2010
• Journal volume: 75
• Pages of publication: 6549 - 6562
• a: 10.5863 ± 0.0003 Å
• b: 14.001 ± 0.0004 Å
• c: 25.4484 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3771.93 ± 0.19 ų
• Cell temperature: 183 ± 2 K
• Ambient diffraction temperature: 183 ± 2 K
• Number of distinct elements: 3
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0518
• Residual factor for significantly intense reflections: 0.042
• Weighted residual factors for significantly intense reflections: 0.1279
• Weighted residual factors for all reflections included in the refinement: 0.1429
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No