Crystallography Open Database

Information card for entry 2312158

Preview

Coordinates	2312158.cif
Structure factors	2312158.hkl
Original IUCr paper	HTML

Structure parameters

Common name	Isopropyl 4-[2-fluoro-5-(trifluoromethyl)phenyl]-2,6,6-trimethyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate
Chemical name	Propan-2-yl 4-[2-fluoro-5-(trifluoromethyl)phenyl]-2,6,6-trimethyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate
Formula	C23 H25 F4 N O3
Calculated formula	C23 H25 F4 N O3
Title of publication	Crystal structure and Hirshfeld surface analysis of isopropyl 4-[2-fluoro-5-(tri-fluoro-meth-yl)phen-yl]-2,6,6-trimethyl-5-oxo-1,4,5,6,7,8-hexa-hydro-quinoline-3-carboxyl-ate.
Authors of publication	Yıldırım, Sema Öztürk; Akkurt, Mehmet; Çetin, Gökalp; Şimşek, Rahime; Butcher, Ray J.; Bhattarai, Ajaya
Journal of publication	Acta crystallographica. Section E, Crystallographic communications
Year of publication	2023
Journal volume	79
Journal issue	Pt 3
Pages of publication	187 - 191
a	7.4918 ± 0.0003 Å
b	27.814 ± 0.0011 Å
c	10.2023 ± 0.0004 Å
α	90°
β	97.053 ± 0.002°
γ	90°
Cell volume	2109.84 ± 0.15 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	0.0748
Residual factor for significantly intense reflections	0.0455
Weighted residual factors for significantly intense reflections	0.1038
Weighted residual factors for all reflections included in the refinement	0.129
Goodness-of-fit parameter for all reflections included in the refinement	1.082
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	Yes

Version history

Revision	Date	Message	Files
285616 (current)	2023-08-11	cif/ hkl/ Adding structures of 2312158 via cif-deposit CGI script.	2312158.cif 2312158.hkl