Crystallography Open Database

Information card for entry 4517365

Preview

Coordinates	4517365.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C37 H36 Fe N O P S
Calculated formula	C37 H36 Fe N O P S
SMILES	[Fe]12345678([cH]9[cH]1[cH]2[cH]3[cH]49)[cH]1[c]8([c]7([cH]6[c@H]51)P(c1ccccc1)c1ccccc1)[C@H](NS(=O)C(C)(C)C)c1c2ccccc2ccc1
Title of publication	Axially Chiral Biaryl Monophosphine Oxides Enabled by Palladium/WJ-Phos-Catalyzed Asymmetric Suzuki‒Miyaura Cross-coupling
Authors of publication	Ji, Wangqin; Wu, Hai-Hong; Zhang, Junliang
Journal of publication	ACS Catalysis
Year of publication	2020
Journal volume	10
Journal issue	2
Pages of publication	1548 - 1554
a	10.9997 ± 0.0001 Å
b	10.5162 ± 0.0001 Å
c	14.1245 ± 0.0001 Å
α	90°
β	106.586 ± 0.001°
γ	90°
Cell volume	1565.87 ± 0.02 Å³
Cell temperature	100.02 ± 0.1 K
Ambient diffraction temperature	100.02 ± 0.1 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	0.0452
Residual factor for significantly intense reflections	0.0441
Weighted residual factors for significantly intense reflections	0.115
Weighted residual factors for all reflections included in the refinement	0.1157
Goodness-of-fit parameter for all reflections included in the refinement	1.058
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
256992 (current)	2020-10-04	cif/ Updating files of 4517365, 4517366, 4517367 Original log message: Adding full bibliography for 4517365--4517367.cif.	4517365.cif
247459	2020-02-03	cif/ Adding structures of 4517365 via cif-deposit CGI script.	4517365.cif