Crystallography Open Database

Information card for entry 4120686

4120685 << 4120686 >> 4120687

Preview

Coordinates	4120686.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C59 H55 Cl O2 P2 Pd
Calculated formula	C59 H55 Cl O2 P2 Pd
SMILES	[Pd]12([P](c3c4O[C@]56Oc7c(C[C@@H]6CCC[C@H]5Cc4ccc3)cccc7[P]([CH]1=[CH]2C)(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)Cl.c1ccccc1.c1ccccc1
Title of publication	Spiroketal-based diphosphine ligands in pd-catalyzed asymmetric allylic amination of morita-baylis-hillman adducts: exceptionally high efficiency and new mechanism.
Authors of publication	Wang, Xiaoming; Guo, Peihua; Han, Zhaobin; Wang, Xubin; Wang, Zheng; Ding, Kuiling
Journal of publication	Journal of the American Chemical Society
Year of publication	2014
Journal volume	136
Journal issue	1
Pages of publication	405 - 411
a	9.7484 ± 0.0007 Å
b	19.9815 ± 0.0015 Å
c	25.907 ± 0.0019 Å
α	90°
β	90°
γ	90°
Cell volume	5046.4 ± 0.6 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0349
Residual factor for significantly intense reflections	0.0311
Weighted residual factors for significantly intense reflections	0.0744
Weighted residual factors for all reflections included in the refinement	0.0761
Goodness-of-fit parameter for all reflections included in the refinement	1.036
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
178983 (current)	2016-03-22	cif/4/12/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/12/06.	4120686.cif
106669	2014-03-15	cif/ Adding structures of 4120686 via cif-deposit CGI script.	4120686.cif