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Information card for entry 1547831
Preview
Coordinates | 1547831.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C17 H20 O3 S |
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Calculated formula | C17 H20 O3 S |
SMILES | S1c2c(/C(=C/C(=O)OCC)O[C@H]3CCCC[C@H]13)cccc2.S1c2c(/C(=C/C(=O)OCC)O[C@@H]3CCCC[C@@H]13)cccc2 |
Title of publication | Synthesis of Benzo[1,4]heterocycles using Palladium Catalyzed Heck Reaction to Vinylogous Carbonates/Carbamates: Unexpected Formation of Indoles via Carbopalladation Intercepted by Nucleopalladation. |
Authors of publication | Gharpure, Santosh J.; Anuradha, Dandela |
Journal of publication | Organic letters |
Year of publication | 2017 |
Journal volume | 19 |
Journal issue | 22 |
Pages of publication | 6136 - 6139 |
a | 10.5546 ± 0.0003 Å |
b | 22.9756 ± 0.0009 Å |
c | 13.1098 ± 0.0005 Å |
α | 90° |
β | 98.657 ± 0.003° |
γ | 90° |
Cell volume | 3142.9 ± 0.2 Å3 |
Cell temperature | 293 ± 2 K |
Ambient diffraction temperature | 293 ± 2 K |
Number of distinct elements | 4 |
Space group number | 14 |
Hermann-Mauguin space group symbol | P 1 21/n 1 |
Hall space group symbol | -P 2yn |
Residual factor for all reflections | 0.0641 |
Residual factor for significantly intense reflections | 0.0448 |
Weighted residual factors for significantly intense reflections | 0.1254 |
Weighted residual factors for all reflections included in the refinement | 0.1641 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.147 |
Diffraction radiation probe | x-ray |
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/1547831.html
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Users of the data should acknowledge the original authors of the
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