Crystallography Open Database

Information card for entry 4108781

Preview

Coordinates	4108781.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C45 H49 Cl N O5 P Pd
Calculated formula	C45 H49 Cl N O5 P Pd
SMILES	[Pd]12(Cl)([P]3(Oc4c(c5c(O3)ccc3c5cccc3)c3c(cc4)cccc3)N([C@@H](C)c3c(OC)cccc3)[C@@H](C)c3ccccc3OC)[CH2]=[CH]2C1.O(CC)CC
Title of publication	Palladium-Catalyzed Asymmetric Decarboxylative Lactamization of γ-Methylidene-δ-valerolactones with Isocyanates: Conversion of Racemic Lactones to Enantioenriched Lactams
Authors of publication	Ryo Shintani; Soyoung Park; Fumitaka Shirozu; Masataka Murakami; Tamio Hayashi
Journal of publication	Journal of the American Chemical Society
Year of publication	2008
Journal volume	130
Pages of publication	16174 - 16175
a	8.0654 ± 0.0016 Å
b	20.143 ± 0.003 Å
c	24.741 ± 0.004 Å
α	90°
β	90°
γ	90°
Cell volume	4019.5 ± 1.2 Å³
Cell temperature	123.1 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 significantly intense reflections	0.0741
Weighted residual factors for all reflections included in the refinement	0.1625
Goodness-of-fit parameter for all reflections included in the refinement	1.171
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4108781.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4108781.cif
57151	2012-05-17	cif/ Adding structures of 4108781 via cif-deposit CGI script.	4108781.cif