Crystallography Open Database

Information card for entry 1513245

Preview

Structure parameters

Formula	C11 H14 O2
Calculated formula	C11 H14 O2
SMILES	OCC/C=C\c1ccc(cc1)OC
Title of publication	Ni-Catalyzed Stereoselective Arylation of Inert C-O bonds at Low Temperatures.
Authors of publication	Cornella, Josep; Martin, Ruben
Journal of publication	Organic letters
Year of publication	2013
Journal volume	15
Journal issue	24
Pages of publication	6298 - 6301
a	44.087 ± 0.004 Å
b	7.0736 ± 0.0007 Å
c	6.2427 ± 0.0005 Å
α	90°
β	90°
γ	90°
Cell volume	1946.8 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	3
Space group number	60
Hermann-Mauguin space group symbol	P b c n
Hall space group symbol	-P 2n 2ab
Residual factor for all reflections	0.1053
Residual factor for significantly intense reflections	0.076
Weighted residual factors for significantly intense reflections	0.1873
Weighted residual factors for all reflections included in the refinement	0.2004
Goodness-of-fit parameter for all reflections included in the refinement	1.147
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
301776 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/51 Each referenced PubChem compound corresponds to the full crystal structure.	1513245.cif
176729	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.	1513245.cif
92137	2014-01-12	cif/ Adding structures of 1513245 via cif-deposit CGI script.	1513245.cif