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Information card for entry 1557970
Preview
Coordinates | 1557970.cif |
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Original paper (by DOI) | HTML |
Formula | C42 H42 Li2 N4 O2 |
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Calculated formula | C42 H42 Li2 N4 O2 |
SMILES | [Li]1([O]=C(c2ccccc2)N(C)C)[N](c2ccccc2)(c2ccccc2)[Li]([O]=C(c2ccccc2)N(C)C)[N]1(c1ccccc1)c1ccccc1 |
Title of publication | Ultrafast amidation of esters using lithium amides under aerobic ambient temperature conditions in sustainable solvents. |
Authors of publication | Fairley, Michael; Bole, Leonie J.; Mulks, Florian F.; Main, Laura; Kennedy, Alan R.; O'Hara, Charles T; García-Alvarez, Joaquín; Hevia, Eva |
Journal of publication | Chemical science |
Year of publication | 2020 |
Journal volume | 11 |
Journal issue | 25 |
Pages of publication | 6500 - 6509 |
a | 9.5878 ± 0.0002 Å |
b | 9.9347 ± 0.0002 Å |
c | 9.9435 ± 0.0002 Å |
α | 105.659 ± 0.002° |
β | 94.885 ± 0.001° |
γ | 95.34 ± 0.002° |
Cell volume | 902 ± 0.03 Å3 |
Cell temperature | 173.01 ± 0.1 K |
Ambient diffraction temperature | 173.15 K |
Number of distinct elements | 5 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.0462 |
Residual factor for significantly intense reflections | 0.0393 |
Weighted residual factors for significantly intense reflections | 0.1038 |
Weighted residual factors for all reflections included in the refinement | 0.112 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.065 |
Diffraction radiation wavelength | 1.54184 Å |
Diffraction radiation type | CuKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
Revision | Date | Message | Files |
---|---|---|---|
256042 (current) | 2020-09-06 | cif/ Updating files of 1557967, 1557968, 1557969, 1557970 Original log message: Adding full bibliography for 1557967--1557970.cif. |
1557970.cif |
253844 | 2020-07-06 | cif/ Updating files of 1557967, 1557968, 1557969, 1557970 Original log message: Adding full bibliography for 1557967--1557970.cif. |
1557970.cif |
251334 | 2020-05-01 | cif/ Adding structures of 1557967, 1557968, 1557969, 1557970 via cif-deposit CGI script. |
1557970.cif |
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Users of the data should acknowledge the original authors of the
structural data.