Crystallography Open Database

Information card for entry 1564495

Preview

Coordinates	1564495.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C61 H59 Cl2 N O2 P2 Pd S
Calculated formula	C61 H59 Cl2 N O2 P2 Pd S
Title of publication	Palladium Catalyzed C-H Glycosylation and Retro Diels-Alder Tandem Reaction via Structurally Modified Norbornadiene (smNBDs)
Authors of publication	An, Yang; Zhang, Bo-Sheng; Ding, Ya-Nan; Zhang, Zhe; Gou, Xue-Ya; Li, Xue-Song; Wang, Xiaolei; Li, Yuke; Liang, Yong-Min
Journal of publication	Chemical Science
Year of publication	2021
a	11.5489 ± 0.0003 Å
b	13.5596 ± 0.0005 Å
c	18.1117 ± 0.0006 Å
α	70.689 ± 0.003°
β	89.007 ± 0.002°
γ	77.468 ± 0.002°
Cell volume	2608.35 ± 0.16 Å³
Cell temperature	149.99 ± 0.1 K
Ambient diffraction temperature	149.99 ± 0.1 K
Number of distinct elements	8
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0523
Residual factor for significantly intense reflections	0.0415
Weighted residual factors for significantly intense reflections	0.096
Weighted residual factors for all reflections included in the refinement	0.1002
Goodness-of-fit parameter for all reflections included in the refinement	1.032
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
268333 (current)	2021-09-01	cif/ Adding structures of 1564494, 1564495, 1564496 via cif-deposit CGI script.	1564495.cif