Crystallography Open Database

Information card for entry 7158337

Preview

Coordinates	7158337.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H17 Cl3 N6 O2
Calculated formula	C16 H17 Cl3 N6 O2
SMILES	ClC(Cl)(Cl)c1nc(N2CCOCC2)c(/N=N/c2ccc(OC)cc2)c(n1)N
Title of publication	Photophysics, photochemistry and bioimaging application of 8-azapurine derivatives.
Authors of publication	Eltyshev, Alexander K.; Agafonova, Irina A.; Minin, Artem S.; Pozdina, Varvara A.; Shevirin, Vadim A.; Slepukhin, Pavel A.; Benassi, Enrico; Belskaya, Nataliya P.
Journal of publication	Organic & biomolecular chemistry
Year of publication	2021
Journal volume	19
Journal issue	45
Pages of publication	9880 - 9896
a	8.1174 ± 0.0006 Å
b	18.2984 ± 0.0012 Å
c	12.9072 ± 0.0008 Å
α	90°
β	101.79 ± 0.007°
γ	90°
Cell volume	1876.7 ± 0.2 Å³
Cell temperature	295 ± 2 K
Ambient diffraction temperature	295 ± 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	0.0959
Residual factor for significantly intense reflections	0.0591
Weighted residual factors for significantly intense reflections	0.1612
Weighted residual factors for all reflections included in the refinement	0.2073
Goodness-of-fit parameter for all reflections included in the refinement	1.048
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
271232 (current)	2021-12-07	cif/ Updating files of 7158337, 7158338 Original log message: Adding full bibliography for 7158337--7158338.cif.	7158337.cif
269880	2021-10-10	cif/ Adding structures of 7158337, 7158338 via cif-deposit CGI script.	7158337.cif