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Information card for entry 4033610
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Coordinates | 4033610.cif |
---|---|
Original paper (by DOI) | HTML |
Common name | Oxidopyrylium dimer 13 |
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Chemical name | racemic (1R,2S,6S,7R)-6,9-dimethoxy-1,2-dimethyl-3,11- dioxatricyclo[5.3.1.12,6]-dodeca-4,8-diene-10,12-dione |
Formula | C14 H16 O6 |
Calculated formula | C14 H16 O6 |
SMILES | [C@]12(C(=O)[C@](C=CO2)([C@H]2C=C(C(=O)[C@]1(C)O2)OC)OC)C.[C@@]12(C(=O)[C@@](C=CO2)([C@@H]2C=C(C(=O)[C@@]1(C)O2)OC)OC)C |
Title of publication | Maltol- and Allomaltol-Derived Oxidopyrylium Ylides: Methyl Substitution Pattern Kinetically Influences [5 + 3] Dimerization versus [5 + 2] Cycloaddition Reactions. |
Authors of publication | Bejcek, Lauren P.; Garimallaprabhakaran, Aswin K.; Suyabatmaz, Duygu M.; Greer, Alexander; Hersh, William H.; Greer, Edyta M.; Murelli, Ryan P. |
Journal of publication | The Journal of organic chemistry |
Year of publication | 2019 |
a | 9.21 ± 0.004 Å |
b | 10.504 ± 0.004 Å |
c | 14.325 ± 0.006 Å |
α | 77.595 ± 0.003° |
β | 74.803 ± 0.003° |
γ | 89.528 ± 0.003° |
Cell volume | 1304.4 ± 0.9 Å3 |
Cell temperature | 100 ± 2 K |
Ambient diffraction temperature | 100 ± 2 K |
Number of distinct elements | 3 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.0996 |
Residual factor for significantly intense reflections | 0.0906 |
Weighted residual factors for significantly intense reflections | 0.2743 |
Weighted residual factors for all reflections included in the refinement | 0.2946 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.28 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/4033610.html
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