Crystallography Open Database

Information card for entry 1558510

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Structure parameters

Formula	C22 H21 O2 P
Calculated formula	C22 H21 O2 P
SMILES	[P@@](=O)(OCC)(c1ccccc1)C(=C)c1ccc(c2ccccc2)cc1
Title of publication	Palladium-catalyzed asymmetric hydrophosphorylation of alkynes: facile access to P-stereogenic phosphinates
Authors of publication	Yang, Zhiping; Gu, Xiaodong; Han, Li-Biao; Wang, Jun (Joelle)
Journal of publication	Chemical Science
Year of publication	2020
Journal volume	11
Journal issue	28
Pages of publication	7451 - 7455
a	6.0977 ± 0.0004 Å
b	8.3134 ± 0.0006 Å
c	18.1062 ± 0.0012 Å
α	90°
β	97.792 ± 0.002°
γ	90°
Cell volume	909.38 ± 0.11 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0556
Residual factor for significantly intense reflections	0.0517
Weighted residual factors for significantly intense reflections	0.1306
Weighted residual factors for all reflections included in the refinement	0.1334
Goodness-of-fit parameter for all reflections included in the refinement	1.077
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
301780 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure.	1558510.cif
257283	2020-10-06	cif/ Updating files of 1558510 Original log message: Adding full bibliography for 1558510.cif.	1558510.cif
254938	2020-08-06	cif/ Updating files of 1558510 Original log message: Adding full bibliography for 1558510.cif.	1558510.cif
254041	2020-07-07	cif/ Adding structures of 1558510 via cif-deposit CGI script.	1558510.cif