Crystallography Open Database

Information card for entry 7057731

Preview

Coordinates	7057731.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H15 Br N4 O2
Calculated formula	C16 H15 Br N4 O2
Title of publication	NaOH-promoted reaction of 1,1-dihaloalkenes and 1H-azoles: synthesis of dihetaryl substituted alkenes
Authors of publication	Zhang, Chen; Shi, Yu-Long; Zhang, Li-Yu; Yuan, Dong-Peng; Ban, Meng-Tao; Zheng, Jia-Yao; Liu, Deng-Hui; Guo, Shun-Na; Cui, Dong-Mei
Journal of publication	New Journal of Chemistry
Year of publication	2018
Journal volume	42
Journal issue	21
Pages of publication	17732
a	9.045 ± 0.0006 Å
b	9.566 ± 0.0005 Å
c	18.9448 ± 0.0012 Å
α	90°
β	90.971 ± 0.002°
γ	90°
Cell volume	1638.95 ± 0.17 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	0.1168
Residual factor for significantly intense reflections	0.047
Weighted residual factors for significantly intense reflections	0.0888
Weighted residual factors for all reflections included in the refinement	0.1375
Goodness-of-fit parameter for all reflections included in the refinement	1.001
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
230508 (current)	2019-11-17	cif/ Updating files of 7057730, 7057731 Original log message: Adding full bibliography for 7057730--7057731.cif.	7057731.cif
210969	2018-09-15	cif/ Adding structures of 7057730, 7057731 via cif-deposit CGI script.	7057731.cif