Crystallography Open Database

Information card for entry 2312828

Preview

Coordinates	2312828.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	6-[4-(1-Cyclohexyl-1<i>H</i>-tetrazol-5-yl)butoxy]-8-nitro-3,4-dihydroquinolin-2(1<i>H</i>)-one
Formula	C20 H26 N6 O4
Calculated formula	C20 H26 N6 O4
Title of publication	Crystal structure and Hirshfeld surface analysis of 6-[4-(1-cyclo-hexyl-1<i>H</i>-tetra-zol-5-yl)but-oxy]-8-nitro-3,4-di-hydro-quinolin-2(1<i>H</i>)-one.
Authors of publication	Dutta, Arnab; Dhasmana, Yogesh; Mohan, T. P.; Selvakumar, B.; Chopra, Deepak
Journal of publication	Acta crystallographica. Section E, Crystallographic communications
Year of publication	2025
Journal volume	81
Journal issue	Pt 4
Pages of publication	284 - 288
a	6.4597 ± 0.0008 Å
b	9.2666 ± 0.0011 Å
c	17.382 ± 0.002 Å
α	104.113 ± 0.005°
β	96.645 ± 0.005°
γ	99.656 ± 0.005°
Cell volume	981.3 ± 0.2 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1012
Residual factor for significantly intense reflections	0.0689
Weighted residual factors for significantly intense reflections	0.1302
Weighted residual factors for all reflections included in the refinement	0.1414
Goodness-of-fit parameter for all reflections included in the refinement	1.08
Diffraction radiation probe	x-ray
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
299506 (current)	2025-05-03	cif/ Adding structures of 2312828 via cif-deposit CGI script.	2312828.cif