Crystallography Open Database

Information card for entry 1513246

Preview

Coordinates	1513246.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H12 O
Calculated formula	C14 H12 O
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	7.6358 ± 0.0017 Å
b	5.6352 ± 0.0006 Å
c	11.9802 ± 0.0019 Å
α	90°
β	101.788 ± 0.01°
γ	90°
Cell volume	504.63 ± 0.15 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0683
Residual factor for significantly intense reflections	0.061
Weighted residual factors for significantly intense reflections	0.1663
Weighted residual factors for all reflections included in the refinement	0.1705
Goodness-of-fit parameter for all reflections included in the refinement	1.176
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
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.	1513246.cif
92141	2014-01-12	cif/ Adding structures of 1513246 via cif-deposit CGI script.	1513246.cif