Crystallography Open Database

Information card for entry 7218304

Preview

Coordinates	7218304.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H11 F N2
Calculated formula	C14 H11 F N2
SMILES	c1cc(ccc1C1=Nc2c(CN1)cccc2)F
Title of publication	Copper-Catalyzed Intermoleculae Cyclization of Nitriles and 2-Aminobenzylamine for 3,4-Dihydroquinazolines and Quinazolines Synthesis via Cascade Coupling and Aerobic Oxidation
Authors of publication	Li, Cheng; An, Shujuan; Zhu, Yuelu; Zhang, Jin; Kang, Yifan; Liu, Ping; Wang, Yao-Yu; Li, Jianli
Journal of publication	RSC Adv.
Year of publication	2014
a	10.145 ± 0.006 Å
b	9.004 ± 0.005 Å
c	25.125 ± 0.015 Å
α	90°
β	100.322 ± 0.01°
γ	90°
Cell volume	2258 ± 2 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	4
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	0.125
Residual factor for significantly intense reflections	0.0778
Weighted residual factors for significantly intense reflections	0.2388
Weighted residual factors for all reflections included in the refinement	0.292
Goodness-of-fit parameter for all reflections included in the refinement	1.09
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
180514 (current)	2016-03-26	cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/83.	7218304.cif
124472	2014-10-02	cif/ Adding structures of 7218303, 7218304 via cif-deposit CGI script.	7218304.cif