Crystallography Open Database

Information card for entry 7245974

Preview

Coordinates	7245974.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C26 H22 F3 N3
Calculated formula	C26 H22 F3 N3
Title of publication	Metal-free construction of aminated isoquinoline frameworks from 2-(2-oxo-2-arylethyl) benzonitrile in an aqueous medium
Authors of publication	Sharma, Himanshi; Kumar, Manoj; Sethi, Aaftaab; Poonam,; Rathi, Brijesh
Journal of publication	Green Chemistry
Year of publication	2023
Journal volume	25
Journal issue	1
Pages of publication	167 - 171
a	9.705 ± 0.001 Å
b	16.0805 ± 0.0014 Å
c	13.7744 ± 0.0013 Å
α	90°
β	93.165 ± 0.009°
γ	90°
Cell volume	2146.4 ± 0.4 Å³
Cell temperature	298 K
Ambient diffraction temperature	298 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.198
Residual factor for significantly intense reflections	0.0777
Weighted residual factors for significantly intense reflections	0.1986
Weighted residual factors for all reflections included in the refinement	0.2893
Goodness-of-fit parameter for all reflections included in the refinement	0.992
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
281470 (current)	2023-03-04	cif/ Updating files of 7245974 Original log message: Adding full bibliography for 7245974.cif.	7245974.cif
279751	2022-12-07	cif/ Adding structures of 7245974 via cif-deposit CGI script.	7245974.cif