Information card for entry 4030849

Structure parameters

• Formula: C17 H22 O6
• Calculated formula: C17 H22 O6
• SMILES: [C@@H]1(C=CC(=O)C[C@H]1OC)OC(=O)[C@]12OC(=O)[C@](C)(CC1)C2(C)C
• Title of publication: Toluene Dioxygenase-Catalyzed Synthesis and Reactions of cis-Diol Metabolites Derived from 2- and 3-Methoxyphenols.
• Authors of publication: Boyd, Derek R.; Sharma, Narain D.; Malone, John F.; McIntyre, Peter B. A.; McRoberts, Colin; Floyd, Stewart; Allen, Christopher C. R.; Gohil, Amit; Coles, Simon J.; Horton, Peter N.; Stevenson, Paul J.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2015
• Journal volume: 80
• Journal issue: 7
• Pages of publication: 3429
• a: 6.6036 ± 0.0008 Å
• b: 19.939 ± 0.003 Å
• c: 6.6798 ± 0.0008 Å
• α: 90°
• β: 110.291 ± 0.009°
• γ: 90°
• Cell volume: 824.94 ± 0.19 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0326
• Residual factor for significantly intense reflections: 0.0293
• Weighted residual factors for significantly intense reflections: 0.0768
• Weighted residual factors for all reflections included in the refinement: 0.0791
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No