Crystallography Open Database

Information card for entry 7158334

Preview

Coordinates	7158334.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H18 N4 O S
Calculated formula	C21 H18 N4 O 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	12.1703 ± 0.0004 Å
b	8.7069 ± 0.0003 Å
c	17.7917 ± 0.0006 Å
α	90°
β	104.923 ± 0.002°
γ	90°
Cell volume	1821.72 ± 0.11 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 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	0.0558
Residual factor for significantly intense reflections	0.0386
Weighted residual factors for significantly intense reflections	0.1009
Weighted residual factors for all reflections included in the refinement	0.1076
Goodness-of-fit parameter for all reflections included in the refinement	1.038
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.	7158334.cif
269448	2021-10-02	cif/ Adding structures of 7158333, 7158334 via cif-deposit CGI script.	7158334.cif