Crystallography Open Database

Information card for entry 1550221

Preview

Coordinates	1550221.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H26 N2 O2
Calculated formula	C28 H26 N2 O2
SMILES	[C@@H]12c3ccccc3N(C(C)(C)[C@H]3c4cc(C)ccc4C(=N\c4ccccc4C=O)/[C@@]13C)O2.[C@H]12c3ccccc3N(C(C)(C)[C@@H]3c4cc(C)ccc4C(=N\c4ccccc4C=O)/[C@]13C)O2
Title of publication	Gold-catalyzed (4+3)-Annulations of 2-Alkenyl-1-Alkynylbenzenes with Anthranils with Alkyne-Dependent Chemoselectivity: Skeletal Rearrangement versus Non-Rearrangement
Authors of publication	Liu, Rai-Shung; Singh, RahulKumar Rajmani; Skaria, Manisha; Chen, Liang-Yu; Cheng, Mu-Jeng
Journal of publication	Chemical Science
Year of publication	2019
a	21.9831 ± 0.0015 Å
b	13.325 ± 0.0011 Å
c	16.5868 ± 0.0014 Å
α	90°
β	112.177 ± 0.002°
γ	90°
Cell volume	4499.3 ± 0.6 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1198
Residual factor for significantly intense reflections	0.0899
Weighted residual factors for significantly intense reflections	0.2224
Weighted residual factors for all reflections included in the refinement	0.2619
Goodness-of-fit parameter for all reflections included in the refinement	1.08
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
211905 (current)	2018-11-13	cif/ Adding structures of 1550220, 1550221, 1550222, 1550223 via cif-deposit CGI script.	1550221.cif