Crystallography Open Database

Information card for entry 4036727

Preview

Coordinates	4036727.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H19 O5 P
Calculated formula	C18 H19 O5 P
SMILES	P1(=O)(O[C@@H]([C@H](O1)C)C)O[C@@H](C(=O)c1ccccc1)c1ccccc1.P1(=O)(O[C@H]([C@@H](O1)C)C)O[C@H](C(=O)c1ccccc1)c1ccccc1
Title of publication	Stereoselective PCO/POC-Rearrangement of P-C-Cage Phosphorane in the Reaction of 4,5-Dimethyl-2-(2-oxo-1,2-diphenyl)ethoxy-1,3,2-dioxaphospholane with Hexafluoroacetone.
Authors of publication	Mironov, Vladimir F.; Dimukhametov, Mudaris N.; Efimov, Sergey V.; Aminova, Roza M.; Karataeva, Farida Kh; Krivolapov, Dmitry B.; Mironova, Ekaterina V.; Klochkov, Vladimir V.
Journal of publication	The Journal of organic chemistry
Year of publication	2016
Journal volume	81
Journal issue	14
Pages of publication	5837 - 5850
a	9.297 ± 0.005 Å
b	12.571 ± 0.006 Å
c	15.387 ± 0.007 Å
α	90°
β	101.619 ± 0.007°
γ	90°
Cell volume	1761.5 ± 1.5 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	293 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	0.1218
Residual factor for significantly intense reflections	0.0584
Weighted residual factors for significantly intense reflections	0.1535
Weighted residual factors for all reflections included in the refinement	0.188
Goodness-of-fit parameter for all reflections included in the refinement	1
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
235137 (current)	2019-11-23	cif/ Adding structures of 4036726, 4036727, 4036728, 4036729 via cif-deposit CGI script.	4036727.cif