Information card for entry 4030848

Structure parameters

• Formula: C17 H22 O6
• Calculated formula: C17 H22 O6
• SMILES: [C@H]1(C=C(C(=O)CC1)OC)OC(=O)[C@]12CC[C@@](C(=O)O2)(C1(C)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: 6.071 ± 0.003 Å
• b: 18.734 ± 0.007 Å
• c: 7.024 ± 0.003 Å
• α: 90°
• β: 98.101 ± 0.014°
• γ: 90°
• Cell volume: 790.9 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0357
• Residual factor for significantly intense reflections: 0.0348
• Weighted residual factors for significantly intense reflections: 0.0951
• Weighted residual factors for all reflections included in the refinement: 0.0956
• Goodness-of-fit parameter for all reflections included in the refinement: 1.081
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No