Crystallography Open Database

Information card for entry 2023451

2023450 << 2023451 >> 2023452

Preview

Coordinates	2023451.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	2-[(2,4-Dimethylbenzyl)sulfanyl]pyrimidine-4,6-diamine
Formula	C13 H16 N4 S
Calculated formula	C13 H16 N4 S
SMILES	S(c1nc(N)cc(n1)N)Cc1c(cc(cc1)C)C
Title of publication	Synthesis, crystal structure and Hirshfeld surface analysis of 2-[(2,4-di-methyl-benz-yl)sulfan-yl]pyrimidine-4,6-di-amine.
Authors of publication	Salieva, Gulrukh; Kholikov, Tursunali; Okmanov, Rasul Ya; Matchanov, Alimjon; Khodjaniyazov, Khamid U.; Kadirova, Shakhnoza; Torambetov, Batirbay
Journal of publication	Acta crystallographica. Section E, Crystallographic communications
Year of publication	2025
Journal volume	81
Journal issue	Pt 4
Pages of publication	328 - 331
a	14.482 ± 0.003 Å
b	9.385 ± 0.0019 Å
c	10.59 ± 0.002 Å
α	90°
β	108.07 ± 0.03°
γ	90°
Cell volume	1368.3 ± 0.5 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293.15 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	0.0549
Residual factor for significantly intense reflections	0.0494
Weighted residual factors for significantly intense reflections	0.1438
Weighted residual factors for all reflections included in the refinement	0.1485
Goodness-of-fit parameter for all reflections included in the refinement	1.077
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
299525 (current)	2025-05-03	cif/ Updating files of 2023451 Original log message: Adding full bibliography for 2023451.cif.	2023451.cif
298599	2025-03-26	cif/ Adding structures of 2023451 via cif-deposit CGI script.	2023451.cif