Crystallography Open Database

Information card for entry 4123691

Preview

Coordinates	4123691.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H18 O2
Calculated formula	C15 H18 O2
SMILES	C(=O)(/C(=C1\CCCC1CC)c1ccccc1)O
Title of publication	Ni-Catalyzed Divergent Cyclization/Carboxylation of Unactivated Primary and Secondary Alkyl Halides with CO2.
Authors of publication	Wang, Xueqiang; Liu, Yu; Martin, Ruben
Journal of publication	Journal of the American Chemical Society
Year of publication	2015
Journal volume	137
Journal issue	20
Pages of publication	6476 - 6479
a	14.6838 ± 0.0019 Å
b	5.5897 ± 0.0007 Å
c	16.502 ± 0.002 Å
α	90°
β	106.256 ± 0.003°
γ	90°
Cell volume	1300.3 ± 0.3 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	0.0551
Residual factor for significantly intense reflections	0.0468
Weighted residual factors for significantly intense reflections	0.1341
Weighted residual factors for all reflections included in the refinement	0.1421
Goodness-of-fit parameter for all reflections included in the refinement	1.026
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
176428 (current)	2016-02-13	Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively.	4123691.cif
138222	2015-06-05	cif/ Updating files of 4123690, 4123691, 4123692 Original log message: Adding full bibliography for 4123690--4123692.cif.	4123691.cif
136920	2015-05-19	cif/ Adding structures of 4123691 via cif-deposit CGI script.	4123691.cif