Crystallography Open Database

Information card for entry 8104913

Preview

Coordinates	8104913.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	1-octyl-3-phenyl-1,2-dihydroquinoxaline-2-one
Formula	C22 H26 N2 O
Calculated formula	C22 H26 N2 O
SMILES	O=c1n(c2c(nc1c1ccccc1)cccc2)CCCCCCCC
Title of publication	Synthesis and crystal structure of 1-octyl-3-phenylquinoxalin-2(1H)-one, C22H26N2O
Authors of publication	Abad, Nadeem; Ferfra, Souad; Essassi, El Mokhtar; Mague, Joel T.; Ramli, Youssef
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2021
Journal volume	236
Journal issue	1
Pages of publication	173 - 175
a	47.4887 ± 0.0009 Å
b	5.022 ± 0.0001 Å
c	16.4551 ± 0.0003 Å
α	90°
β	108.993 ± 0.001°
γ	90°
Cell volume	3710.7 ± 0.12 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	4
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0391
Residual factor for significantly intense reflections	0.0345
Weighted residual factors for significantly intense reflections	0.0899
Weighted residual factors for all reflections included in the refinement	0.0935
Goodness-of-fit parameter for all reflections included in the refinement	1.03
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
274067 (current)	2022-03-29	cif/ Adding structures of 8104913 via cif-deposit CGI script.	8104913.cif