Crystallography Open Database

Information card for entry 4120685

4120684 << 4120685 >> 4120686

Preview

Coordinates	4120685.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C56 H55 Cl O8 P2 Pd
Calculated formula	C56 H55 Cl O8 P2 Pd
SMILES	[Pd]12([P](c3c4O[C@]56Oc7c(C[C@@H]6CCC[C@H]5Cc4ccc3)cccc7[P](c3ccccc3)(c3ccccc3)C[C]1(=[C]2(C(=O)OCC)C(=O)OCC)C(=O)OCC)(c1ccccc1)c1ccccc1)Cl
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	11.3703 ± 0.0005 Å
b	18.4887 ± 0.001 Å
c	13.6456 ± 0.0008 Å
α	90°
β	113.629 ± 0.003°
γ	90°
Cell volume	2628.1 ± 0.2 Å³
Cell temperature	143 ± 2 K
Ambient diffraction temperature	416 ± 2 K
Number of distinct elements	6
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.1837
Residual factor for significantly intense reflections	0.0896
Weighted residual factors for significantly intense reflections	0.2273
Weighted residual factors for all reflections included in the refinement	0.2672
Goodness-of-fit parameter for all reflections included in the refinement	0.932
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
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.	4120685.cif
106668	2014-03-15	cif/ Adding structures of 4120685 via cif-deposit CGI script.	4120685.cif