Crystallography Open Database

Information card for entry 4033762

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Coordinates	4033762.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	2-methyl-3'-(methylphenylphosphinoyl)-[1,2']binaphthalen
Formula	C28 H23 O P
Calculated formula	C28 H23 O P
SMILES	c1c(c(cc2ccccc12)c1c(ccc2ccccc12)C)[P](=O)(c1ccccc1)C
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	8.151 ± 0.001 Å
b	11.163 ± 0.001 Å
c	12.884 ± 0.001 Å
α	92.9 ± 0.02°
β	108.43 ± 0.02°
γ	108.82 ± 0.02°
Cell volume	1037.4 ± 0.3 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0937
Residual factor for significantly intense reflections	0.0694
Weighted residual factors for significantly intense reflections	0.2091
Weighted residual factors for all reflections included in the refinement	0.2639
Goodness-of-fit parameter for all reflections included in the refinement	1.147
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
222337 (current)	2019-11-04	cif/ Adding structures of 4033762 via cif-deposit CGI script.	4033762.cif