Crystallography Open Database

Information card for entry 2023037

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Preview

Coordinates	2023037.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	4-Oxo-3-phenyl-2-sulfanylidene-5-(thiophen-2-yl)-3,4,7,8,9,10-hexahydro-2<i>H</i>-pyrido[1,6-<i>a</i>:2,3-<i>d</i>']dipyrimidine-6-carbonitrile
Formula	C21 H15 N5 O S2
Calculated formula	C21 H15 N5 O S2
Title of publication	Crystal structure and Hirshfeld surface analysis of 4-oxo-3-phenyl-2-sulfanyl-idene-5-(thio-phen-2-yl)-3,4,7,8,9,10-hexa-hydro-2<i>H</i>-pyrido[1,6-<i>a</i>:2,3-<i>d</i>']di-pyrimidine-6-carbo-nitrile.
Authors of publication	Naghiyev, Farid N.; Khrustalev, Victor N.; Akkurt, Mehmet; Mamedov, Huseyn M.; 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 3
Pages of publication	325 - 329
a	5.63465 ± 0.00003 Å
b	18.02763 ± 0.00013 Å
c	18.40115 ± 0.00012 Å
α	90°
β	97.1649 ± 0.0006°
γ	90°
Cell volume	1854.58 ± 0.02 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0474
Residual factor for significantly intense reflections	0.0468
Weighted residual factors for significantly intense reflections	0.1296
Weighted residual factors for all reflections included in the refinement	0.13
Goodness-of-fit parameter for all reflections included in the refinement	1.089
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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