Crystallography Open Database

Information card for entry 2022936

2022935 << 2022936 >> 2022937

Preview

Coordinates	2022936.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	Isobutyl 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	Synthesis, characterization, crystal structure and Hirshfeld surface analysis of isobutyl 4-[4-(difluoromethoxy)phenyl]-2,6,6-trimethyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate
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	12
Pages of publication	1132 - 1136
a	11.9879 ± 0.0007 Å
b	12.1807 ± 0.0007 Å
c	15.4518 ± 0.0009 Å
α	90°
β	90°
γ	90°
Cell volume	2256.3 ± 0.2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	29
Hermann-Mauguin space group symbol	P c a 21
Hall space group symbol	P 2c -2ac
Residual factor for all reflections	0.0838
Residual factor for significantly intense reflections	0.0453
Weighted residual factors for significantly intense reflections	0.0947
Weighted residual factors for all reflections included in the refinement	0.1074
Goodness-of-fit parameter for all reflections included in the refinement	1.027
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
288939 (current)	2024-01-07	cif/ Updating files of 2022936 Original log message: Adding full bibliography for 2022936.cif.	2022936.cif
287538	2023-11-11	cif/ hkl/ Adding structures of 2022936 via cif-deposit CGI script.	2022936.cif