Crystallography Open Database

Information card for entry 7060697

Preview

Coordinates	7060697.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H24 N3 O5 P
Calculated formula	C20 H24 N3 O5 P
SMILES	c1(ccccc1)c1nnc(NC(c2ccccc2OC)P(=O)(OCC)OCC)o1
Title of publication	1,3,4-Oxadiazole-functionalized α-amino-phosphonates as ligands for the ruthenium-catalyzed reduction of ketones
Authors of publication	Hkiri, Shaima; Gourlaouen, Christophe; Touil, Soufiane; Samarat, Ali; Sémeril, David
Journal of publication	New Journal of Chemistry
Year of publication	2021
Journal volume	45
Journal issue	25
Pages of publication	11327 - 11335
a	8.8977 ± 0.0011 Å
b	12.5369 ± 0.0014 Å
c	19.514 ± 0.002 Å
α	90.816 ± 0.004°
β	94.235 ± 0.004°
γ	103.384 ± 0.004°
Cell volume	2110.8 ± 0.4 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 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	0.1022
Residual factor for significantly intense reflections	0.0823
Weighted residual factors for significantly intense reflections	0.2225
Weighted residual factors for all reflections included in the refinement	0.2412
Goodness-of-fit parameter for all reflections included in the refinement	1.036
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
267219 (current)	2021-07-05	cif/ Updating files of 7060696, 7060697, 7060698 Original log message: Adding full bibliography for 7060696--7060698.cif.	7060697.cif
265529	2021-05-27	cif/ Adding structures of 7060696, 7060697, 7060698 via cif-deposit CGI script.	7060697.cif