Crystallography Open Database

Information card for entry 2023078

2023077 << 2023078 >> 2023079

Preview

Coordinates	2023078.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	Dimethyl 4'-bromo-3-oxo-5-(thiophen-2-yl)-3,4,5,6-tetrahydro-[1,1'-biphenyl]-2,4-dicarboxylate
Formula	C20 H17 Br O5 S
Calculated formula	C20 H17 Br O5 S
Title of publication	Crystal structure and Hirshfeld surface analysis of dimethyl 4′-bromo-3-oxo-5-(thiophen-2-yl)-3,4,5,6-tetrahydro-[1,1′-biphenyl]-2,4-dicarboxylate
Authors of publication	Naghiyev, Farid N.; Khrustalev, Victor N.; Akkurt, Mehmet; Asadov, Khammed A.; 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	5
a	11.467 ± 0.0002 Å
b	8.4852 ± 0.0002 Å
c	20.4823 ± 0.0004 Å
α	90°
β	105.135 ± 0.002°
γ	90°
Cell volume	1923.8 ± 0.07 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/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0441
Residual factor for significantly intense reflections	0.0335
Weighted residual factors for significantly intense reflections	0.0827
Weighted residual factors for all reflections included in the refinement	0.0863
Goodness-of-fit parameter for all reflections included in the refinement	1.023
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
291079 (current)	2024-04-05	cif/ Adding structures of 2023078 via cif-deposit CGI script.	2023078.cif