Crystallography Open Database

Information card for entry 1529856

Preview

Coordinates	1529856.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C29 H21 Br N2 O
Calculated formula	C29 H21 Br N2 O
SMILES	Brc1ccc(n2c(nc(c3ccccc3)c2C(=O)c2ccccc2)c2ccc(cc2)C)cc1
Title of publication	A Facile FeCl3/I2-Catalyzed Aerobic Oxidative Coupling Reaction: Synthesis of Tetrasubstituted Imidazoles from Amidines and Chalcones.
Authors of publication	Zhu, Yuelu; Li, Cheng; Zhang, Jidong; She, Mengyao; Sun, Wei; Wan, Kerou; Wang, Yaqi; Yin, Bin; Liu, Ping; Li, Jianli
Journal of publication	Organic letters
Year of publication	2015
Journal volume	17
Journal issue	15
Pages of publication	3872 - 3875
a	9.724 ± 0.003 Å
b	11.142 ± 0.003 Å
c	12.91 ± 0.004 Å
α	98.826 ± 0.005°
β	103.604 ± 0.005°
γ	112.844 ± 0.005°
Cell volume	1205.2 ± 0.6 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1502
Residual factor for significantly intense reflections	0.0613
Weighted residual factors for significantly intense reflections	0.1531
Weighted residual factors for all reflections included in the refinement	0.2146
Goodness-of-fit parameter for all reflections included in the refinement	0.997
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.	1529856.cif
154514	2015-09-05	cif/ Adding structures of 1529856 via cif-deposit CGI script.	1529856.cif