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Information card for entry 4030848
Preview
Coordinates | 4030848.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C17 H22 O6 |
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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 Å3 |
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 |
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