Crystallography Open Database

Information card for entry 2023027

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Preview

Coordinates	2023027.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	<i>tert</i>-Butyl 4-[4-(difluoromethoxy)phenyl]-2,6,6-trimethyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate
Formula	C24 H29 F2 N O4
Calculated formula	C24 H29 F2 N O4
Title of publication	Syntheses, characterizations, crystal structures and Hirshfeld surface analyses of methyl 4-[4-(di-fluorometh-oxy)phen-yl]-2,7,7-trimethyl-5-oxo-1,4,5,6,7,8-hexa-hydro-quinoline-3-carboxyl-ate, isopropyl 4-[4-(di-fluoro-meth-oxy)phen-yl]-2,6,6-trimethyl-5-oxo-1,4,5,6,7,8-hexa-hydro-quinoline-3-carboxyl-ate and <i>tert</i>-butyl 4-[4-(di-fluoro-meth-oxy)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; Pehlivanlar, Ezgi; Çetin, Gökalp; Şimşek, Rahime; Butcher, Ray J.; Bhattarai, Ajaya
Journal of publication	Acta crystallographica. Section E, Crystallographic communications
Year of publication	2024
Journal volume	80
Journal issue	Pt 3
Pages of publication	281 - 288
a	12.4094 ± 0.0008 Å
b	15.9871 ± 0.0012 Å
c	21.9629 ± 0.0015 Å
α	90°
β	90°
γ	90°
Cell volume	4357.2 ± 0.5 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0874
Residual factor for significantly intense reflections	0.0588
Weighted residual factors for significantly intense reflections	0.1474
Weighted residual factors for all reflections included in the refinement	0.1632
Goodness-of-fit parameter for all reflections included in the refinement	1.051
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

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