Crystallography Open Database

Information card for entry 4033761

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Coordinates	4033761.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	2-(tert-Butylphenylphosphinoyl)-1,2,3,4-tetrahydro-naphthalen-1-ol
Formula	C20 H25 O2 P
Calculated formula	C20 H25 O2 P
SMILES	[C@H]1([C@H](CCc2ccccc12)[P@@](=O)(c1ccccc1)C(C)(C)C)O.[C@@H]1([C@@H](CCc2ccccc12)[P@](=O)(c1ccccc1)C(C)(C)C)O
Title of publication	[4 + 2] Cycloaddition of Vinylphosphine Oxides to α-Oxy- o-xylylene as a route to Phosphorylated Naphthyl and Biaryl Scaffolds.
Authors of publication	Frynas, Sławomir; Łastawiecka, Elżbieta; Kozioł, Anna E; Flis, Anna; Pietrusiewicz, K Michał
Journal of publication	The Journal of organic chemistry
Year of publication	2019
Journal volume	84
Journal issue	4
Pages of publication	1818 - 1832
a	13.232 ± 0.002 Å
b	9.075 ± 0.001 Å
c	15.852 ± 0.003 Å
α	90°
β	113.34 ± 0.02°
γ	90°
Cell volume	1747.7 ± 0.5 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120.1 ± 0.1 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0497
Residual factor for significantly intense reflections	0.038
Weighted residual factors for significantly intense reflections	0.1005
Weighted residual factors for all reflections included in the refinement	0.1135
Goodness-of-fit parameter for all reflections included in the refinement	1.116
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
222336 (current)	2019-11-04	cif/ Adding structures of 4033761 via cif-deposit CGI script.	4033761.cif