Crystallography Open Database

Information card for entry 7118853

Preview

Coordinates	7118853.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H10 N2 O3
Calculated formula	C15.045 H10 N2.006 O3.009
Title of publication	Copper-catalyzed oxidative coupling between quinazoline 3-oxides and unactivated aldehydes: an efficient approach to functionalized quinazolines.
Authors of publication	Fan, Liwen; Wang, Tao; Tian, Ying; Xiong, Fei; Wu, Simei; Liang, Qingjin; Zhao, Junfeng
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2016
Journal volume	52
Journal issue	31
Pages of publication	5375 - 5378
a	6.8611 ± 0.0004 Å
b	18.3584 ± 0.0011 Å
c	9.5657 ± 0.0006 Å
α	90°
β	90.0894 ± 0.0007°
γ	90°
Cell volume	1204.88 ± 0.13 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0517
Residual factor for significantly intense reflections	0.0477
Weighted residual factors for significantly intense reflections	0.1218
Weighted residual factors for all reflections included in the refinement	0.1251
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	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
182602 (current)	2016-05-06	cif/ Updating files of 7118852, 7118853 Original log message: Adding full bibliography for 7118852--7118853.cif.	7118853.cif
178006	2016-03-08	cif/ Adding structures of 7118852, 7118853 via cif-deposit CGI script.	7118853.cif