Crystallography Open Database

Information card for entry 7126411

Preview

Coordinates	7126411.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C8 H8 N4
Calculated formula	C8 H8 N4
SMILES	n1nnn(c1)c1ccc(cc1)C
Title of publication	[3+1+1] type cyclization of ClCF<sub>2</sub>COONa for the assembly of imidazoles and tetrazoles via in situ generated isocyanides.
Authors of publication	Wang, Ya; Zhou, Yao; Song, Qiuling
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2020
Journal volume	56
Journal issue	45
Pages of publication	6106 - 6109
a	9.7747 ± 0.0009 Å
b	5.6834 ± 0.0005 Å
c	14.3307 ± 0.0013 Å
α	90°
β	96.261 ± 0.009°
γ	90°
Cell volume	791.37 ± 0.12 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293.15 K
Number of distinct elements	3
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	0.0774
Residual factor for significantly intense reflections	0.0483
Weighted residual factors for significantly intense reflections	0.1295
Weighted residual factors for all reflections included in the refinement	0.1511
Goodness-of-fit parameter for all reflections included in the refinement	1.037
Diffraction radiation probe	x-ray
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
253823 (current)	2020-07-06	cif/ Updating files of 7126410, 7126411, 7126412 Original log message: Adding full bibliography for 7126410--7126412.cif.	7126411.cif
250953	2020-04-21	cif/ Adding structures of 7126410, 7126411, 7126412 via cif-deposit CGI script.	7126411.cif