Crystallography Open Database

Information card for entry 4514162

Preview

Coordinates	4514162.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C23 H26 N2 O3
Calculated formula	C23 H26 N2 O3
SMILES	O(C(=O)[C@@H](NC(=O)C)Cc1c2c([nH]c1c1c(cc(cc1C)C)C)cccc2)C
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	8.7152 ± 0.0003 Å
b	13.5902 ± 0.0004 Å
c	8.7625 ± 0.0003 Å
α	90°
β	100.507 ± 0.003°
γ	90°
Cell volume	1020.44 ± 0.06 Å³
Cell temperature	110.05 ± 0.1 K
Ambient diffraction temperature	110.05 ± 0.1 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0359
Residual factor for significantly intense reflections	0.0342
Weighted residual factors for significantly intense reflections	0.0893
Weighted residual factors for all reflections included in the refinement	0.0912
Goodness-of-fit parameter for all reflections included in the refinement	1.033
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
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.	4514162.cif