Crystallography Open Database

Information card for entry 1515573

Preview

Coordinates	1515573.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H16 N2 O3
Calculated formula	C19 H16 N2 O3
SMILES	n1(c(=O)c(NC(=O)C)c(c2ccccc12)C(=O)c1ccccc1)C
Title of publication	Ruthenium-catalyzed intramolecular carbocyclization of alkynes with an sp3 carbon involving an oxidative deprotonation process
Authors of publication	Tang, Bo-Xiao; Song, Ren-Jie; Wu, Cui-Yan; Wang, Zhi-Qiang; Liu, Yu; Huang, Xiao-Cheng; Xie, Ye-Xiang; Li, Jin-Heng
Journal of publication	Chemical Science
Year of publication	2011
Journal volume	2
Journal issue	11
Pages of publication	2131
a	10.4908 ± 0.0014 Å
b	17.614 ± 0.002 Å
c	9.1784 ± 0.0012 Å
α	90°
β	106.541 ± 0.002°
γ	90°
Cell volume	1625.8 ± 0.4 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.0706
Residual factor for significantly intense reflections	0.0524
Weighted residual factors for significantly intense reflections	0.1339
Weighted residual factors for all reflections included in the refinement	0.1441
Goodness-of-fit parameter for all reflections included in the refinement	0.984
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.	1515573.cif
111866	2014-04-28	cif/ Adding structures of 1515573 via cif-deposit CGI script.	1515573.cif