Crystallography Open Database

Information card for entry 4514638

Preview

Coordinates	4514638.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C34 H36 Fe N O3 P S
Calculated formula	C34 H36 Fe N O3 P S
SMILES	[Fe]12345678([c]9([cH]4[cH]2[cH]1[c]39P(=O)(c1ccccc1)c1ccccc1)[C@@H](NS(=O)C(C)(C)C)c1ccc(OC)cc1)[cH]1[cH]5[cH]7[cH]6[cH]81
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	11.5035 ± 0.0002 Å
b	10.7831 ± 0.0002 Å
c	13.3149 ± 0.0002 Å
α	90°
β	110.777 ± 0.002°
γ	90°
Cell volume	1544.22 ± 0.05 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	7
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.073
Residual factor for significantly intense reflections	0.0657
Weighted residual factors for significantly intense reflections	0.1623
Weighted residual factors for all reflections included in the refinement	0.1673
Goodness-of-fit parameter for all reflections included in the refinement	1.036
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
219821 (current)	2019-10-28	cif/ Adding structures of 4514638 via cif-deposit CGI script.	4514638.cif