Crystallography Open Database

Information card for entry 1557189

Preview

Coordinates	1557189.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H12 F6 N2 O3
Calculated formula	C22 H12 F6 N2 O3
SMILES	FC(F)(F)c1ccc(NC(=O)c2c(O)c(C(=O)Nc3ccc(C(F)(F)F)cc3)ccc2)cc1
Title of publication	Apoptosis-inducing activity of a fluorescent barrel-rosette M+/Cl− channel
Authors of publication	Malla, Javid Ahmad; Umesh, Rintu M.; Vijay, Amal; Mukherjee, Arnab; Lahiri, Mayurika; Talukdar, Pinaki
Journal of publication	Chemical Science
Year of publication	2020
Journal volume	11
Journal issue	9
Pages of publication	2420 - 2428
a	10.7749 ± 0.0011 Å
b	15.2475 ± 0.0015 Å
c	12.314 ± 0.0013 Å
α	90°
β	108.515 ± 0.008°
γ	90°
Cell volume	1918.4 ± 0.4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
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	0.2321
Residual factor for significantly intense reflections	0.0866
Weighted residual factors for significantly intense reflections	0.186
Weighted residual factors for all reflections included in the refinement	0.259
Goodness-of-fit parameter for all reflections included in the refinement	0.996
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
257372 (current)	2020-10-06	cif/ Updating files of 1557189 Original log message: Adding full bibliography for 1557189.cif.	1557189.cif
250244	2020-04-05	cif/ Updating files of 1557189 Original log message: Adding full bibliography for 1557189.cif.	1557189.cif
247361	2020-01-30	cif/ Adding structures of 1557189 via cif-deposit CGI script.	1557189.cif