Crystallography Open Database

Information card for entry 1529855

Preview

Coordinates	1529855.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C26 H18 N2 O S
Calculated formula	C26 H18 N2 O S
SMILES	s1c(c2nc(c3ccccc3)c(n2c2ccccc2)C(=O)c2ccccc2)ccc1
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	9.919 ± 0.002 Å
b	19.032 ± 0.004 Å
c	11.221 ± 0.002 Å
α	90°
β	102.942 ± 0.005°
γ	90°
Cell volume	2064.5 ± 0.7 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
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	0.0993
Residual factor for significantly intense reflections	0.051
Weighted residual factors for significantly intense reflections	0.089
Weighted residual factors for all reflections included in the refinement	0.1055
Goodness-of-fit parameter for all reflections included in the refinement	1.008
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
154513 (current)	2015-09-05	cif/ Adding structures of 1529855 via cif-deposit CGI script.	1529855.cif