Crystallography Open Database

Information card for entry 1542333

Preview

Coordinates	1542333.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C32 H32 O6 P2
Calculated formula	C32 H32 O6 P2
SMILES	[P@](=O)(c1ccccc1)(c1ccccc1C1OCCO1)CC[P@@](=O)(c1ccccc1)c1ccccc1C1OCCO1
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	8.4358 ± 0.0004 Å
b	8.6021 ± 0.0004 Å
c	9.8323 ± 0.0004 Å
α	104.212 ± 0.003°
β	98.226 ± 0.003°
γ	96.026 ± 0.003°
Cell volume	677.2 ± 0.05 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	1
Hermann-Mauguin space group symbol	P 1
Hall space group symbol	P 1
Residual factor for all reflections	0.062
Residual factor for significantly intense reflections	0.0509
Weighted residual factors for significantly intense reflections	0.111
Weighted residual factors for all reflections included in the refinement	0.1154
Goodness-of-fit parameter for all reflections included in the refinement	0.973
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.	1542333.cif
175178	2016-01-28	cif/ Adding structures of 1542332, 1542333 via cif-deposit CGI script.	1542333.cif