Crystallography Open Database

Information card for entry 1542332

Preview

Coordinates	1542332.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H17 O4 P
Calculated formula	C16 H17 O4 P
SMILES	[P@](=O)(c1ccccc1)(c1c(C2OCCO2)cccc1)CO
Title of publication	Highly Enantioselective Transfer Hydrogenation of Polar Double Bonds by Macrocyclic Iron(II)/(NH)2P2Catalysts
Authors of publication	Bigler, Raphael; Mezzetti, Antonio
Journal of publication	Organic Process Research & Development
Year of publication	2016
Journal volume	20
Journal issue	2
Pages of publication	253
a	8.4621 ± 0.0004 Å
b	10.291 ± 0.0006 Å
c	8.8558 ± 0.0006 Å
α	90°
β	105.314 ± 0.006°
γ	90°
Cell volume	743.81 ± 0.08 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 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	0.0477
Residual factor for significantly intense reflections	0.0413
Weighted residual factors for significantly intense reflections	0.0878
Weighted residual factors for all reflections included in the refinement	0.0927
Goodness-of-fit parameter for all reflections included in the refinement	1.03
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
177428 (current)	2016-03-04	cif/ Updating files of 1542332, 1542333 Original log message: Adding full bibliography for 1542332--1542333.cif.	1542332.cif
175178	2016-01-28	cif/ Adding structures of 1542332, 1542333 via cif-deposit CGI script.	1542332.cif