Crystallography Open Database

Information card for entry 4131599

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Coordinates	4131599.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H25 N3 O2 Pd
Calculated formula	C18 H25 N3 O2 Pd
SMILES	[Pd]1(N(OC)C(=O)c2c1cccc2)(C#[N]C(C)(C)C)C#[N]C(C)(C)C
Title of publication	Mechanistic Basis for Efficient, Site-Selective, Aerobic Catalytic Turnover in Pd-Catalyzed C-H Imidoylation of Heterocycle-Containing Molecules.
Authors of publication	Tereniak, Stephen J.; Stahl, Shannon S.
Journal of publication	Journal of the American Chemical Society
Year of publication	2017
Journal volume	139
Journal issue	41
Pages of publication	14533 - 14541
a	9.6 ± 0.003 Å
b	10.02 ± 0.003 Å
c	11.759 ± 0.004 Å
α	109.47 ± 0.018°
β	104.215 ± 0.011°
γ	99.016 ± 0.016°
Cell volume	997.9 ± 0.6 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100.05 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0289
Residual factor for significantly intense reflections	0.0244
Weighted residual factors for significantly intense reflections	0.0518
Weighted residual factors for all reflections included in the refinement	0.0536
Goodness-of-fit parameter for all reflections included in the refinement	1.029
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
241776 (current)	2019-11-25	cif/ Adding structures of 4131599 via cif-deposit CGI script.	4131599.cif