Crystallography Open Database

Information card for entry 4034664

Preview

Coordinates	4034664.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C32 H35 N7 O3 Pd S
Calculated formula	C32 H35 N7 O3 Pd S
SMILES	[Pd]12(c3cccc4nc(nc(N2Cc2[n]1cccc2)c34)c1cc(S(=O)(=O)NC(C)(C)C)cnc1)[n]1ccccc1.O1CCCC1
Title of publication	Utilizing Native Directing Groups: Mechanistic Understanding of a Direct Arylation Leads to Formation of Tetracyclic Heterocycles via Tandem Intermolecular, Intramolecular C-H Activation.
Authors of publication	Wisniewski, Steven R.; Savage, Scott A.; Romero, Evan O.; Eastgate, Martin D.; Tan, Yichen; Simmons, Eric M.; Plata, R. Erik; Sowa, Jr, John R; Blackmond, Donna G.
Journal of publication	The Journal of organic chemistry
Year of publication	2019
Journal volume	84
Journal issue	12
Pages of publication	7961 - 7970
a	19.2701 ± 0.0014 Å
b	8.2426 ± 0.0006 Å
c	20.874 ± 0.0016 Å
α	90°
β	115.56 ± 0.002°
γ	90°
Cell volume	2991.1 ± 0.4 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0749
Residual factor for significantly intense reflections	0.0489
Weighted residual factors for significantly intense reflections	0.1258
Weighted residual factors for all reflections included in the refinement	0.1423
Goodness-of-fit parameter for all reflections included in the refinement	1.042
Diffraction radiation probe	x-ray
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
223141 (current)	2019-11-04	cif/ Adding structures of 4034664 via cif-deposit CGI script.	4034664.cif