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Information card for entry 1557972
Preview
Coordinates | 1557972.cif |
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Original paper (by DOI) | HTML |
Formula | C26 H19 N O S |
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Calculated formula | C26 H19 N O S |
SMILES | s1c2c(c3[C@]4(C(=O)N(c5c4cccc5)Cc4ccccc4)C(=Cc13)C)cccc2 |
Title of publication | Palladium-catalysed 5-endo-trig allylic (hetero)arylation |
Authors of publication | Singh, Bara; Bankar, Siddheshwar K.; Kumar, Ketan; Ramasastry, S. S. V. |
Journal of publication | Chemical Science |
Year of publication | 2020 |
Journal volume | 11 |
Journal issue | 19 |
Pages of publication | 4948 - 4953 |
a | 9.8666 ± 0.0013 Å |
b | 9.9949 ± 0.0009 Å |
c | 11.3565 ± 0.0017 Å |
α | 90° |
β | 114.722 ± 0.018° |
γ | 90° |
Cell volume | 1017.3 ± 0.3 Å3 |
Cell temperature | 298 ± 0.2 K |
Ambient diffraction temperature | 298 ± 0.2 K |
Number of distinct elements | 5 |
Space group number | 4 |
Hermann-Mauguin space group symbol | P 1 21 1 |
Hall space group symbol | P 2yb |
Residual factor for all reflections | 0.1435 |
Residual factor for significantly intense reflections | 0.0593 |
Weighted residual factors for significantly intense reflections | 0.106 |
Weighted residual factors for all reflections included in the refinement | 0.147 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.026 |
Diffraction radiation probe | x-ray |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
Revision | Date | Message | Files |
---|---|---|---|
257328 (current) | 2020-10-06 | cif/ Updating files of 1557972, 1557973 Original log message: Adding full bibliography for 1557972--1557973.cif. |
1557972.cif |
252730 | 2020-06-05 | cif/ Updating files of 1557972, 1557973 Original log message: Adding full bibliography for 1557972--1557973.cif. |
1557972.cif |
251336 | 2020-05-01 | cif/ Adding structures of 1557972, 1557973 via cif-deposit CGI script. |
1557972.cif |
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Users of the data should acknowledge the original authors of the
structural data.