Crystallography Open Database

Information card for entry 2023140

2023139 << 2023140 >> 2023141

Preview

Coordinates	2023140.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	Dimethyl 2-oxo-4-(pyridin-2-yl)-6-(thiophen-2-yl)cyclohex-3-ene-1,3-dicarboxylate
Formula	C19 H17 N O5 S
Calculated formula	C19 H17 N O5 S
Title of publication	Crystal structure and Hirshfeld surface analysis of dimethyl 2-oxo-4-(pyridin-2-yl)-6-(thiophen-2-yl)cyclohex-3-ene-1,3-dicarboxylate
Authors of publication	Naghiyev, Farid N.; Khrustalev, Victor N.; Akkurt, Mehmet; Huseynov, Elnur Z.; 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	6
a	5.526 ± 0.0001 Å
b	8.5012 ± 0.0001 Å
c	10.1076 ± 0.0002 Å
α	110.91 ± 0.002°
β	98.128 ± 0.001°
γ	96.006 ± 0.001°
Cell volume	432.885 ± 0.014 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	1
Hermann-Mauguin space group symbol	P 1
Hall space group symbol	P 1
Residual factor for all reflections	0.0227
Residual factor for significantly intense reflections	0.0226
Weighted residual factors for significantly intense reflections	0.0586
Weighted residual factors for all reflections included in the refinement	0.0586
Goodness-of-fit parameter for all reflections included in the refinement	1.063
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
292030 (current)	2024-05-25	cif/ Adding structures of 2023140 via cif-deposit CGI script.	2023140.cif