Crystallography Open Database

Information card for entry 1544660

Preview

Coordinates	1544660.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C45 H43 Cl11 N O P Pd
Calculated formula	C45 H43 Cl11 N O P Pd
SMILES	[Pd]1(Cl)(Cl)[P](c2c3[C@]4(c5c(C6OC[C@@H]([N]1=6)c1ccccc1)cccc5CC4)CCc3ccc2)(c1cc(cc(c1)C)C)c1cc(cc(c1)C)C.ClC(Cl)Cl.ClC(Cl)Cl.ClC(Cl)Cl
Title of publication	Enantioselective Narasaka-Heck cyclizations: synthesis of tetrasubstituted nitrogen-bearing stereocenters.
Authors of publication	Race, Nicholas J.; Faulkner, Adele; Fumagalli, Gabriele; Yamauchi, Takayuki; Scott, James S.; Rydén-Landergren, Marie; Sparkes, Hazel A.; Bower, John F.
Journal of publication	Chemical science
Year of publication	2017
Journal volume	8
Journal issue	3
Pages of publication	1981 - 1985
a	13.7983 ± 0.0008 Å
b	18.7174 ± 0.0011 Å
c	19.3028 ± 0.0011 Å
α	90°
β	90°
γ	90°
Cell volume	4985.3 ± 0.5 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0419
Residual factor for significantly intense reflections	0.0328
Weighted residual factors for significantly intense reflections	0.0636
Weighted residual factors for all reflections included in the refinement	0.0666
Goodness-of-fit parameter for all reflections included in the refinement	1.02
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
196361 (current)	2017-05-06	cif/ Updating files of 1544660, 1544661 Original log message: Adding full bibliography for 1544660--1544661.cif.	1544660.cif
193736	2017-03-05	cif/ Updating files of 1544660, 1544661 Original log message: Adding full bibliography for 1544660--1544661.cif.	1544660.cif
188663	2016-11-25	cif/ Adding structures of 1544660, 1544661 via cif-deposit CGI script.	1544660.cif