Crystallography Open Database

Information card for entry 1557969

Preview

Coordinates	1557969.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C44 H60 Li2 N2 O4
Calculated formula	C44 H59.145 Li2 N2 O4
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	10.2268 ± 0.0004 Å
b	19.0435 ± 0.0007 Å
c	10.7658 ± 0.0005 Å
α	90°
β	102.453 ± 0.004°
γ	90°
Cell volume	2047.36 ± 0.15 Å³
Cell temperature	123.35 ± 0.1 K
Ambient diffraction temperature	123.35 ± 0.1 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	0.108
Residual factor for significantly intense reflections	0.0987
Weighted residual factors for significantly intense reflections	0.2735
Weighted residual factors for all reflections included in the refinement	0.2948
Goodness-of-fit parameter for all reflections included in the refinement	1.225
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

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.	1557969.cif
253844	2020-07-06	cif/ Updating files of 1557967, 1557968, 1557969, 1557970 Original log message: Adding full bibliography for 1557967--1557970.cif.	1557969.cif
251334	2020-05-01	cif/ Adding structures of 1557967, 1557968, 1557969, 1557970 via cif-deposit CGI script.	1557969.cif