Crystallography Open Database

Information card for entry 1554456

Preview

Coordinates	1554456.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	2-hydroxyphenyl phosphoric acid
Formula	C6 H7 O5 P
Calculated formula	C6 H7 O5 P
SMILES	P(=O)(Oc1c(O)cccc1)(O)O
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	4.6005 ± 0.0004 Å
b	10.122 ± 0.0008 Å
c	16.4334 ± 0.0014 Å
α	90°
β	90°
γ	90°
Cell volume	765.24 ± 0.11 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	4
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.044
Residual factor for significantly intense reflections	0.0387
Weighted residual factors for significantly intense reflections	0.0831
Weighted residual factors for all reflections included in the refinement	0.0859
Goodness-of-fit parameter for all reflections included in the refinement	1.045
Diffraction radiation probe	x-ray
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
237249 (current)	2019-11-24	cif/ Adding structures of 1554454, 1554455, 1554456, 1554457, 1554458 via cif-deposit CGI script.	1554456.cif