Crystallography Open Database

Information card for entry 7224065

Preview

Coordinates	7224065.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	N-methyl-N-oxymorpholinium phenyl phosphate
Chemical name	4-methylmorpholino-4-ium phenyl phosphate
Formula	C11 H16 N O5 P
Calculated formula	C11 H16 N O5 P
SMILES	P(=O)(Oc1ccccc1)(O[N+]1(C)CCOCC1)[O-]
Title of publication	Oxyonium phosphobetaines ‒ unusually stable nucleophilic catalyst-phosphate complexes formed from H-phosphonates and N-oxides
Authors of publication	Materna, Magdalena; Stawinski, Jacek; Kiliszek, Agnieszka; Rypniewski, Wojciech; Sobkowski, Michal
Journal of publication	RSC Adv.
Year of publication	2016
a	11.863 ± 0.001 Å
b	14.09 ± 0.001 Å
c	14.457 ± 0.001 Å
α	90°
β	90°
γ	90°
Cell volume	2416.5 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0475
Residual factor for significantly intense reflections	0.0431
Weighted residual factors for significantly intense reflections	0.1216
Weighted residual factors for all reflections included in the refinement	0.1265
Goodness-of-fit parameter for all reflections included in the refinement	1.071
Diffraction radiation wavelength	0.88561 Å
Diffraction radiation type	synchrotron
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
175318 (current)	2016-01-30	cif/ Adding structures of 7224065, 7224066 via cif-deposit CGI script.	7224065.cif