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Information card for entry 4032142
Preview
Coordinates | 4032142.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C17 H14 O4 |
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Calculated formula | C17 H14 O4 |
SMILES | [C@H]1(C(=O)c2ccccc2)[C@](c2ccccc2)(C(=O)OC)O1.[C@@H]1(C(=O)c2ccccc2)[C@@](c2ccccc2)(C(=O)OC)O1 |
Title of publication | Room-Temperature Coupling/Decarboxylation Reaction of α-Oxocarboxylates with α-Bromoketones: Solvent-Controlled Regioselectivity for 1,2- and 1,3-Diketones. |
Authors of publication | He, Zhen; Qi, Xiaotian; She, Zhijie; Zhao, Yinsong; Li, Shiqing; Tang, Junbin; Gao, Ge; Lan, Yu; You, Jingsong |
Journal of publication | The Journal of organic chemistry |
Year of publication | 2017 |
Journal volume | 82 |
Journal issue | 3 |
Pages of publication | 1403 - 1411 |
a | 9.154 ± 0.0007 Å |
b | 9.2199 ± 0.0007 Å |
c | 10.1419 ± 0.0007 Å |
α | 64.85 ± 0.007° |
β | 84.832 ± 0.006° |
γ | 67.071 ± 0.007° |
Cell volume | 710.67 ± 0.11 Å3 |
Cell temperature | 293 K |
Ambient diffraction temperature | 293 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 | 0.0602 |
Residual factor for significantly intense reflections | 0.0531 |
Weighted residual factors for significantly intense reflections | 0.1487 |
Weighted residual factors for all reflections included in the refinement | 0.1593 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.043 |
Diffraction radiation probe | x-ray |
Diffraction radiation wavelength | 1.54184 Å |
Diffraction radiation type | CuKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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