Crystallography Open Database

Information card for entry 1571159

Preview

Coordinates	1571159.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H15 N O5
Calculated formula	C16 H15 N O5
SMILES	O(C(=O)c1cc(c([nH]c1=O)C(=O)OCC)c1ccccc1)C
Title of publication	The “cesium effect” magnified: exceptional chemoselectivity in cesium ion mediated nucleophilic reactions
Authors of publication	Biswas, Soumen; Hughes, William B.; De Angelis, Luca; Haug, Graham C.; Trevino, Ramon; Fremin, Seth O.; Arman, Hadi D.; Larionov, Oleg V.; Doyle, Michael P.
Journal of publication	Chemical Science
Year of publication	2024
Journal volume	15
Journal issue	14
Pages of publication	5277 - 5283
a	15.6843 ± 0.0002 Å
b	6.33089 ± 0.00007 Å
c	15.89366 ± 0.00018 Å
α	90°
β	114.758 ± 0.0015°
γ	90°
Cell volume	1433.11 ± 0.03 Å³
Cell temperature	100 ± 0.1 K
Ambient diffraction temperature	100 ± 0.1 K
Number of distinct elements	4
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	0.038
Residual factor for significantly intense reflections	0.0351
Weighted residual factors for significantly intense reflections	0.0915
Weighted residual factors for all reflections included in the refinement	0.0943
Goodness-of-fit parameter for all reflections included in the refinement	1.056
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
290835 (current)	2024-04-05	cif/ Updating files of 1571157, 1571158, 1571159 Original log message: Adding full bibliography for 1571157--1571159.cif.	1571159.cif
290361	2024-03-07	cif/ Adding structures of 1571157, 1571158, 1571159 via cif-deposit CGI script.	1571159.cif