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Information card for entry 1547828
Preview
Coordinates | 1547828.cif |
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Original paper (by DOI) | HTML |
Formula | C28 H29 N O6 S |
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Calculated formula | C28 H29 N O6 S |
SMILES | S(=O)(=O)(N1c2c(C(=C\C(=O)OCC)\OC(C1)COCc1ccccc1)cccc2)c1ccc(cc1)C |
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 | 8.72 ± 0.002 Å |
b | 21.854 ± 0.005 Å |
c | 13.387 ± 0.004 Å |
α | 90° |
β | 104.956 ± 0.005° |
γ | 90° |
Cell volume | 2464.7 ± 1.1 Å3 |
Cell temperature | 100 ± 2 K |
Ambient diffraction temperature | 100.15 K |
Number of distinct elements | 5 |
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 | 0.0479 |
Residual factor for significantly intense reflections | 0.0412 |
Weighted residual factors for significantly intense reflections | 0.095 |
Weighted residual factors for all reflections included in the refinement | 0.0998 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.043 |
Diffraction radiation wavelength | 0.71075 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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The link is: https://www.crystallography.net/1547828.html
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