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Information card for entry 7157986
Preview
Coordinates | 7157986.cif |
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Original paper (by DOI) | HTML |
Formula | C24 H17 Cl N2 S |
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Calculated formula | C24 H17 Cl N2 S |
SMILES | S(CC(=C\c1ccc(Cl)cc1)\C#N)c1c2ccccc2[nH]c1c1ccccc1 |
Title of publication | Iodine-catalyzed thioallylation of indoles using Bunte salts prepared from Baylis-Hillman bromides. |
Authors of publication | Gupta, Prince Kumar; Yadav, Arvind Kumar; Sharma, Anup Kumar; Singh, Krishna Nand |
Journal of publication | Organic & biomolecular chemistry |
Year of publication | 2021 |
Journal volume | 19 |
Journal issue | 15 |
Pages of publication | 3484 - 3488 |
a | 9.2203 ± 0.0003 Å |
b | 15.9604 ± 0.0005 Å |
c | 13.5514 ± 0.0004 Å |
α | 90° |
β | 97.921 ± 0.001° |
γ | 90° |
Cell volume | 1975.19 ± 0.11 Å3 |
Cell temperature | 273 ± 2 K |
Ambient diffraction temperature | 273 ± 2 K |
Number of distinct elements | 5 |
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 | 0.073 |
Residual factor for significantly intense reflections | 0.0511 |
Weighted residual factors for significantly intense reflections | 0.0861 |
Weighted residual factors for all reflections included in the refinement | 0.0953 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.09 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
Revision | Date | Message | Files |
---|---|---|---|
264965 (current) | 2021-05-05 | cif/ Updating files of 7157986 Original log message: Adding full bibliography for 7157986.cif. |
7157986.cif |
263213 | 2021-03-21 | cif/ Adding structures of 7157986 via cif-deposit CGI script. |
7157986.cif |
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Users of the data should acknowledge the original authors of the
structural data.