Crystallography Open Database

Information card for entry 7063804

Preview

Coordinates	7063804.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H16 N6 O S
Calculated formula	C18 H16 N6 O S
Title of publication	ANRORC-type reactions of azolo[1,5-a]pyrimidine-6-carbonitriles with O- and N-nucleophiles
Authors of publication	Aminov, Semen V.; Fedotov, Victor V.; Savateev, Konstantin V.; Neymash, Artyom O.; Ulomsky, Evgeny N.; Slepukhin, Pavel A.; Rusinov, Vladimir L.
Journal of publication	New Journal of Chemistry
Year of publication	2025
Journal volume	49
Journal issue	21
Pages of publication	8627 - 8631
a	6.7798 ± 0.0003 Å
b	10.5381 ± 0.0005 Å
c	24.4272 ± 0.001 Å
α	91.963 ± 0.003°
β	96.868 ± 0.003°
γ	93.117 ± 0.004°
Cell volume	1728.68 ± 0.13 Å³
Cell temperature	295 ± 2 K
Ambient diffraction temperature	295 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0903
Residual factor for significantly intense reflections	0.0553
Weighted residual factors for significantly intense reflections	0.1523
Weighted residual factors for all reflections included in the refinement	0.1848
Goodness-of-fit parameter for all reflections included in the refinement	1.025
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
301077 (current)	2025-07-06	cif/ Updating files of 7063804, 7063805, 7063806 Original log message: Adding full bibliography for 7063804--7063806.cif.	7063804.cif
299704	2025-05-16	cif/ Adding structures of 7063804, 7063805, 7063806 via cif-deposit CGI script.	7063804.cif