Crystallography Open Database

Information card for entry 1529879

Preview

Coordinates	1529879.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H12 Br N O
Calculated formula	C14 H12 Br N O
SMILES	Br[C@H]1CCCO[C@@H]1C#Cc1ccc(cc1)C#N.Br[C@@H]1CCCO[C@H]1C#Cc1ccc(cc1)C#N
Title of publication	Diastereoselective, Zinc-Catalyzed Alkynylation of α-Bromo Oxocarbenium Ions.
Authors of publication	Haidzinskaya, Tatsiana; Kerchner, Hilary A.; Liu, Jixin; Watson, Mary P.
Journal of publication	Organic letters
Year of publication	2015
Journal volume	17
Journal issue	15
Pages of publication	3857 - 3859
a	6.1858 ± 0.001 Å
b	17.934 ± 0.003 Å
c	11.7423 ± 0.0019 Å
α	90°
β	101.212 ± 0.003°
γ	90°
Cell volume	1277.8 ± 0.4 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	5
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	0.0711
Residual factor for significantly intense reflections	0.0502
Weighted residual factors for significantly intense reflections	0.11
Weighted residual factors for all reflections included in the refinement	0.1193
Goodness-of-fit parameter for all reflections included in the refinement	1.043
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.	1529879.cif
154530	2015-09-05	cif/ Adding structures of 1529879 via cif-deposit CGI script.	1529879.cif