Crystallography Open Database

Information card for entry 4033023

Preview

Coordinates	4033023.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C27 H22 Cl O2 P
Calculated formula	C27 H22 Cl O2 P
SMILES	P(=O)(c1ccccc1)(c1ccccc1)C(c1ccc(Cl)cc1)CC(=O)c1ccccc1
Title of publication	Zn(OTf)2-Catalyzed Phosphinylation of Propargylic Alcohols: Access to γ-Ketophosphine Oxides.
Authors of publication	Shan, Changkai; Chen, Fushan; Pan, Jiaoting; Gao, Yuxing; Xu, Pengxiang; Zhao, Yufen
Journal of publication	The Journal of organic chemistry
Year of publication	2017
Journal volume	82
Journal issue	21
Pages of publication	11659 - 11666
a	5.71 ± 0.002 Å
b	9.405 ± 0.003 Å
c	20.359 ± 0.007 Å
α	88.572 ± 0.006°
β	88.944 ± 0.006°
γ	76.822 ± 0.006°
Cell volume	1064.1 ± 0.6 Å³
Cell temperature	273 ± 2 K
Ambient diffraction temperature	273.15 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0676
Residual factor for significantly intense reflections	0.0554
Weighted residual factors for significantly intense reflections	0.1344
Weighted residual factors for all reflections included in the refinement	0.1426
Goodness-of-fit parameter for all reflections included in the refinement	1.081
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
202748 (current)	2017-11-07	cif/ Updating files of 4033023 Original log message: Adding full bibliography for 4033023.cif.	4033023.cif
202312	2017-10-26	cif/ Adding structures of 4033023 via cif-deposit CGI script.	4033023.cif