Crystallography Open Database

Information card for entry 4038058

Preview

Coordinates	4038058.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C27 H26 Fe N O P
Calculated formula	C27 H26 Fe N O P
SMILES	[Fe]12345678([c]9([c]1(C1=N[C@@H](C)CO1)[cH]2[cH]3[cH]49)P(c1ccccc1)c1c(cccc1)C)[cH]1[cH]8[cH]7[cH]6[cH]51
Title of publication	Stereoselective Synthesis of all Possible Phosferrox Ligand Diastereoisomers Displaying Three Elements of Chirality: Stereochemical Optimization for Asymmetric Catalysis.
Authors of publication	Arthurs, Ross A.; Hughes, David L.; Richards, Christopher John
Journal of publication	The Journal of organic chemistry
Year of publication	2020
a	8.068 ± 0.0003 Å
b	8.1779 ± 0.0003 Å
c	9.016 ± 0.0004 Å
α	74.336 ± 0.003°
β	74.502 ± 0.004°
γ	87.802 ± 0.003°
Cell volume	551.58 ± 0.04 Å³
Cell temperature	140 ± 0.8 K
Ambient diffraction temperature	140 ± 1 K
Number of distinct elements	6
Space group number	1
Hermann-Mauguin space group symbol	P 1
Hall space group symbol	P 1
Residual factor for all reflections	0.0352
Residual factor for significantly intense reflections	0.0329
Weighted residual factors for significantly intense reflections	0.0814
Weighted residual factors for all reflections included in the refinement	0.0823
Goodness-of-fit parameter for all reflections included in the refinement	1.126
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	Mo-Kα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
249371 (current)	2020-03-14	cif/ Adding structures of 4038058 via cif-deposit CGI script.	4038058.cif