Crystallography Open Database

Information card for entry 1529211

Preview

Coordinates	1529211.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H11 N O2
Calculated formula	C16 H11 N O2
SMILES	O=c1oc(nc(c2ccccc2)c1)c1ccccc1
Title of publication	Gold-catalyzed formal [4π + 2π]-cycloadditions of propiolate derivatives with unactivated nitriles
Authors of publication	Karad, Somnath Narayan; Chung, Wei-Kang; Liu, Rai-Shung
Journal of publication	Chem. Sci.
Year of publication	2015
Journal volume	6
Journal issue	10
Pages of publication	5964
a	15.281 ± 0.004 Å
b	3.8302 ± 0.0009 Å
c	24.754 ± 0.004 Å
α	90°
β	125.705 ± 0.011°
γ	90°
Cell volume	1176.5 ± 0.5 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0897
Residual factor for significantly intense reflections	0.0718
Weighted residual factors for significantly intense reflections	0.2014
Weighted residual factors for all reflections included in the refinement	0.2162
Goodness-of-fit parameter for all reflections included in the refinement	1.111
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
170940 (current)	2015-12-09	cif/ Updating files of 1529211, 1529212, 1529213 Original log message: Adding full bibliography for 1529211--1529213.cif.	1529211.cif
152310	2015-07-21	cif/ Adding structures of 1529211, 1529212, 1529213 via cif-deposit CGI script.	1529211.cif