Crystallography Open Database

Information card for entry 1517072

Preview

Coordinates	1517072.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H22
Calculated formula	C20 H22
SMILES	c1(ccccc1)C1=C(c2ccc(cc2)C)CCC1(C)C
Title of publication	Cu-Catalyzed Arylcarbocyclization of Alkynes with Diaryliodonium Salts through C-C Bond Formation on Inert C(sp3)-H Bond.
Authors of publication	Peng, Jing; Chen, Chao; Chen, Junjie; Su, Xiang; Xi, Chanjuan; Chen, Hui
Journal of publication	Organic letters
Year of publication	2014
Journal volume	16
Journal issue	14
Pages of publication	3776
a	5.9388 ± 0.0012 Å
b	12.164 ± 0.002 Å
c	21.118 ± 0.004 Å
α	90°
β	97.72 ± 0.03°
γ	90°
Cell volume	1511.7 ± 0.5 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	2
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	0.0871
Residual factor for significantly intense reflections	0.0725
Weighted residual factors for significantly intense reflections	0.2191
Weighted residual factors for all reflections included in the refinement	0.2614
Goodness-of-fit parameter for all reflections included in the refinement	1.139
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
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1517072.cif
121366	2014-08-05	cif/ Updating files of 1517072, 1517073, 1517074 Original log message: Adding full bibliography for 1517072--1517074.cif.	1517072.cif
119994	2014-07-11	cif/ Adding structures of 1517072 via cif-deposit CGI script.	1517072.cif