Crystallography Open Database

Information card for entry 4514640

Preview

Coordinates	4514640.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C38 H37 Cl3 Fe N O2 P S
Calculated formula	C38 H37 Cl3 Fe N O2 P S
SMILES	[Fe]12345678([c]9([c]2(P(=O)(c2ccccc2)c2ccccc2)[cH]3[cH]4[cH]19)[C@H](NS(=O)C(C)(C)C)c1c2c(cccc2)ccc1)[cH]1[cH]8[cH]5[cH]6[cH]71.ClC(Cl)Cl
Title of publication	Design and Synthesis of WJ-Phos, and Application in Cu-Catalyzed Enantioselective Boroacylation of 1,1-Disubstituted Allenes
Authors of publication	Han, Jie; Zhou, Wei; Zhang, Pei-Chao; Wang, Huamin; Zhang, Ronghua; Wu, Hai-Hong; Zhang, Junliang
Journal of publication	ACS Catalysis
Year of publication	2019
Journal volume	9
Journal issue	8
Pages of publication	6890
a	10.5036 ± 0.0004 Å
b	11.7796 ± 0.0004 Å
c	15.6619 ± 0.0006 Å
α	90°
β	106.748 ± 0.004°
γ	90°
Cell volume	1855.62 ± 0.12 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	8
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.074
Residual factor for significantly intense reflections	0.0591
Weighted residual factors for significantly intense reflections	0.1464
Weighted residual factors for all reflections included in the refinement	0.1567
Goodness-of-fit parameter for all reflections included in the refinement	0.998
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
219823 (current)	2019-10-28	cif/ Adding structures of 4514640 via cif-deposit CGI script.	4514640.cif