Crystallography Open Database

Information card for entry 8104708

Preview

Coordinates	8104708.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	4-(6-acetyl-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidin-7-yl)benzonitrile
Formula	C14 H12 N6 O
Calculated formula	C14 H12 N6 O
SMILES	O=C(C1=C(Nc2nnnn2C1c1ccc(cc1)C#N)C)C
Title of publication	The crystal structure of 4-(6-acetyl-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidin-7-yl)benzonitrile, C14H12N6O
Authors of publication	Wang, Wenxiang
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2021
Journal volume	236
Journal issue	4
Pages of publication	777 - 778
a	17.827 ± 0.004 Å
b	11.021 ± 0.002 Å
c	7.0936 ± 0.0014 Å
α	90°
β	100.59 ± 0.03°
γ	90°
Cell volume	1370 ± 0.5 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1143
Residual factor for significantly intense reflections	0.0824
Weighted residual factors for significantly intense reflections	0.2008
Weighted residual factors for all reflections included in the refinement	0.2208
Goodness-of-fit parameter for all reflections included in the refinement	1.036
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
273585 (current)	2022-03-10	cif/ Adding structures of 8104708 via cif-deposit CGI script.	8104708.cif