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Information card for entry 4036887
Preview
Coordinates | 4036887.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C18 H16 O5 |
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Calculated formula | C18 H16 O5 |
SMILES | C1=Cc2c([C@@]34[C@]1([C@H]([C@@H](C=C3)O4)C(=O)OC)C(=O)OC)cccc2.C1=Cc2c([C@]34[C@@]1([C@@H]([C@H](C=C3)O4)C(=O)OC)C(=O)OC)cccc2 |
Title of publication | Cycloaddition Reaction of Vinylphenylfurans and Dimethyl Acetylenedicarboxylate to [8 + 2] Isomers via Tandem [4 + 2]/Diradical Alkene-Alkene Coupling/[1,3]-H Shift Reactions: Experimental Exploration and DFT Understanding of Reaction Mechanisms. |
Authors of publication | Chen, Kai; Wu, Feng; Ye, Lijuan; Tian, Zi-You; Yu, Zhi-Xiang; Zhu, Shifa |
Journal of publication | The Journal of organic chemistry |
Year of publication | 2016 |
Journal volume | 81 |
Journal issue | 18 |
Pages of publication | 8155 - 8168 |
a | 8.1905 ± 0.0003 Å |
b | 22.699 ± 0.0008 Å |
c | 8.3591 ± 0.0004 Å |
α | 90° |
β | 108.004 ± 0.005° |
γ | 90° |
Cell volume | 1478 ± 0.11 Å3 |
Cell temperature | 293 ± 2 K |
Ambient diffraction temperature | 293 ± 2 K |
Number of distinct elements | 3 |
Space group number | 14 |
Hermann-Mauguin space group symbol | P 1 21/c 1 |
Hall space group symbol | -P 2ybc |
Residual factor for all reflections | 0.0477 |
Residual factor for significantly intense reflections | 0.0424 |
Weighted residual factors for significantly intense reflections | 0.1335 |
Weighted residual factors for all reflections included in the refinement | 0.1411 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.065 |
Diffraction radiation wavelength | 1.54178 Å |
Diffraction radiation type | CuKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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