Crystallography Open Database

Information card for entry 4514161

Preview

Coordinates	4514161.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H20 N2 O3
Calculated formula	C20 H20 N2 O3
SMILES	C(=O)([C@H](Cc1c2ccccc2[nH]c1c1ccccc1)NC(=O)C)OC
Title of publication	Mild and Regioselective Pd(OAc)2-Catalyzed C‒H Arylation of Tryptophans by [ArN2]X, Promoted by Tosic Acid
Authors of publication	Reay, Alan J.; Hammarback, L. Anders; Bray, Joshua T. W.; Sheridan, Thomas; Turnbull, David; Whitwood, Adrian C.; Fairlamb, Ian J. S.
Journal of publication	ACS Catalysis
Year of publication	2017
Pages of publication	5174
a	21.2602 ± 0.0005 Å
b	21.2602 ± 0.0005 Å
c	10.1814 ± 0.0003 Å
α	90°
β	90°
γ	120°
Cell volume	3985.41 ± 0.18 Å³
Cell temperature	110.05 ± 0.1 K
Ambient diffraction temperature	110.05 ± 0.1 K
Number of distinct elements	4
Space group number	146
Hermann-Mauguin space group symbol	R 3
Hall space group symbol	R 3
Residual factor for all reflections	0.0404
Residual factor for significantly intense reflections	0.0363
Weighted residual factors for significantly intense reflections	0.0863
Weighted residual factors for all reflections included in the refinement	0.09
Goodness-of-fit parameter for all reflections included in the refinement	1.048
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
198646 (current)	2017-07-12	cif/ Adding structures of 4514161, 4514162, 4514163 via cif-deposit CGI script.	4514161.cif