Crystallography Open Database

Information card for entry 1529212

Preview

Coordinates	1529212.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H12 O3
Calculated formula	C16 H12 O3
SMILES	c1(ccccc1)C1OC(=CC(=O)O1)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	6.0914 ± 0.0007 Å
b	8.5177 ± 0.0011 Å
c	23.947 ± 0.003 Å
α	90°
β	90.598 ± 0.007°
γ	90°
Cell volume	1242.4 ± 0.3 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	3
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	0.169
Residual factor for significantly intense reflections	0.1269
Weighted residual factors for significantly intense reflections	0.3426
Weighted residual factors for all reflections included in the refinement	0.392
Goodness-of-fit parameter for all reflections included in the refinement	1.388
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.	1529212.cif
152310	2015-07-21	cif/ Adding structures of 1529211, 1529212, 1529213 via cif-deposit CGI script.	1529212.cif