Crystallography Open Database

Information card for entry 2023064

2023063 << 2023064 >> 2023065

Preview

Coordinates	2023064.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	6-Imino-8-(4-methylphenyl)-1,3,4,6-tetrahydro-2<i>H</i>-pyrido[1,2-<i>a</i>]pyrimidine-7,9-dicarbonitrile
Formula	C17 H15 N5
Calculated formula	C17 H15 N5
Title of publication	Crystal structure and Hirshfeld surface analysis of 6-imino-8-(4-methyl-phen-yl)-1,3,4,6-tetra-hydro-2<i>H</i>-pyrido[1,2-<i>a</i>]pyrimidine-7,9-dicarbo-nitrile.
Authors of publication	Naghiyev, Farid N.; Khrustalev, Victor N.; Akkurt, Mehmet; Dobrokhotova, Ekaterina V.; Bhattarai, Ajaya; Khalilov, Ali N.; Mamedov, İbrahim G
Journal of publication	Acta crystallographica. Section E, Crystallographic communications
Year of publication	2024
Journal volume	80
Journal issue	Pt 4
Pages of publication	378 - 382
a	6.2459 ± 0.0004 Å
b	14.148 ± 0.0009 Å
c	16.2111 ± 0.0011 Å
α	90°
β	92.435 ± 0.007°
γ	90°
Cell volume	1431.23 ± 0.16 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	3
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	0.0611
Residual factor for significantly intense reflections	0.0446
Weighted residual factors for significantly intense reflections	0.1035
Weighted residual factors for all reflections included in the refinement	0.1132
Goodness-of-fit parameter for all reflections included in the refinement	1.039
Diffraction radiation wavelength	0.745 Å
Diffraction radiation type	synchrotron
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
291719 (current)	2024-05-06	cif/ Updating files of 2023064 Original log message: Adding full bibliography for 2023064.cif.	2023064.cif
290610	2024-03-23	cif/ Adding structures of 2023064 via cif-deposit CGI script.	2023064.cif