Crystallography Open Database

Information card for entry 7158333

Preview

Coordinates	7158333.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H14 N4 S
Calculated formula	C15 H14 N4 S
Title of publication	A novel approach to bis(1,3-azol-2-yl)acetonitriles and bis(1,3-azol-2-yl)methanes <i>via</i> the [3 + 2]-dipolar cycloaddition of imidazole <i>N</i>-oxides and 2-heteroaryl-3,3-dimethylacrylonitriles.
Authors of publication	Kutasevich, Anton V.; Niktarov, Anton S.; Uvarova, Ekaterina S.; Karnoukhova, Valentina A.; Mityanov, Vitaly S.
Journal of publication	Organic & biomolecular chemistry
Year of publication	2021
Journal volume	19
Journal issue	41
Pages of publication	8988 - 8998
a	8.3093 ± 0.0004 Å
b	7.7536 ± 0.0003 Å
c	21.1019 ± 0.0009 Å
α	90°
β	94.235 ± 0.002°
γ	90°
Cell volume	1355.82 ± 0.1 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 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	0.0402
Residual factor for significantly intense reflections	0.0341
Weighted residual factors for significantly intense reflections	0.0976
Weighted residual factors for all reflections included in the refinement	0.1001
Goodness-of-fit parameter for all reflections included in the refinement	1.03
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
270494 (current)	2021-11-06	cif/ Updating files of 7158333, 7158334 Original log message: Adding full bibliography for 7158333--7158334.cif.	7158333.cif
269448	2021-10-02	cif/ Adding structures of 7158333, 7158334 via cif-deposit CGI script.	7158333.cif