Crystallography Open Database

Information card for entry 4135366

Preview

Coordinates	4135366.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C40 H41 Cl N2 O4 P2 Pd
Calculated formula	C40 H41 Cl N2 O4 P2 Pd
SMILES	[Pd]12(Cl)[P]([C@@H](c3c2c(ccc3)[C@H]([P]1(c1ccccc1)c1ccccc1)CC(=O)N(OC)C)CC(=O)N(OC)C)(c1ccccc1)c1ccccc1
Title of publication	Copper(I)-Catalyzed Asymmetric 1,4-Conjugate Hydrophosphination of α,β-Unsaturated Amides.
Authors of publication	Li, Yan-Bo; Tian, Hu; Yin, Liang
Journal of publication	Journal of the American Chemical Society
Year of publication	2020
Journal volume	142
Journal issue	47
Pages of publication	20098 - 20106
a	10.6291 ± 0.0003 Å
b	31.7456 ± 0.0008 Å
c	11.4376 ± 0.0003 Å
α	90°
β	92.961 ± 0.001°
γ	90°
Cell volume	3854.2 ± 0.18 Å³
Cell temperature	193 K
Ambient diffraction temperature	193.01 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	0.0357
Residual factor for significantly intense reflections	0.032
Weighted residual factors for significantly intense reflections	0.0962
Weighted residual factors for all reflections included in the refinement	0.1021
Goodness-of-fit parameter for all reflections included in the refinement	0.808
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
259521 (current)	2020-12-04	cif/ Updating files of 4135364, 4135365, 4135366 Original log message: Adding full bibliography for 4135364--4135366.cif.	4135366.cif
259125	2020-11-13	cif/ Adding structures of 4135366 via cif-deposit CGI script.	4135366.cif