Crystallography Open Database

Information card for entry 4120688

4120687 << 4120688 >> 4120689

Preview

Coordinates	4120688.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C49 H47 Br Cl4 O2 P2 Pd
Calculated formula	C49 H47 Br Cl4 O2 P2 Pd
SMILES	[Pd]12(Br)[P](c3c4O[C@]56Oc7c(C[C@@H]6CCC[C@H]5Cc4ccc3)cccc7[P]([CH]1=[CH]2C)(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1.ClCCl.ClCCl
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	9.4609 ± 0.0007 Å
b	21.4594 ± 0.0017 Å
c	22.4518 ± 0.0017 Å
α	90°
β	90°
γ	90°
Cell volume	4558.3 ± 0.6 Å³
Cell temperature	140 ± 2 K
Ambient diffraction temperature	140 ± 2 K
Number of distinct elements	7
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	0.057
Residual factor for significantly intense reflections	0.0436
Weighted residual factors for significantly intense reflections	0.1023
Weighted residual factors for all reflections included in the refinement	0.1082
Goodness-of-fit parameter for all reflections included in the refinement	1.008
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.	4120688.cif
106671	2014-03-15	cif/ Adding structures of 4120688 via cif-deposit CGI script.	4120688.cif