Crystallography Open Database

Information card for entry 1554455

Preview

Coordinates	1554455.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	triethylammonium oxabenzo-1,3,2-dioxaphosphol-2-oate
Formula	C12 H20 N O4 P
Calculated formula	C12 H20 N O4 P
SMILES	C(C)[NH+](CC)CC.c1c2OP(=O)([O-])Oc2ccc1
Title of publication	Tandem dihetero-Diels‒Alder and Huisgen cycloaddition reactions. Synthesis, crystal structure and hydrolysis of the novel cage phosphoranes
Authors of publication	Khasiyatullina, Nadezhda R.; Baronova, Tamara A.; Mironova, Ekaterina V.; Fayzullin, Robert R.; Litvinov, Igor A.; Efimov, Sergey V.; Musin, Rashid Z.; Klochkov, Vladimir V.; Mironov, Vladimir F.
Journal of publication	Organic Chemistry Frontiers
Year of publication	2018
Journal volume	5
Journal issue	21
Pages of publication	3113
a	7.266 ± 0.003 Å
b	11.409 ± 0.005 Å
c	8.573 ± 0.004 Å
α	90°
β	96.695 ± 0.006°
γ	90°
Cell volume	705.8 ± 0.5 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 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	0.0589
Residual factor for significantly intense reflections	0.0429
Weighted residual factors for significantly intense reflections	0.0846
Weighted residual factors for all reflections included in the refinement	0.0915
Goodness-of-fit parameter for all reflections included in the refinement	1.038
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
237249 (current)	2019-11-24	cif/ Adding structures of 1554454, 1554455, 1554456, 1554457, 1554458 via cif-deposit CGI script.	1554455.cif