Crystallography Open Database

Information card for entry 1553278

Preview

Coordinates	1553278.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	7-chloro-8-(1-methyl-1H-pyrrol-3-yl)tetrazolo[1,5-c]pyrimidine
Formula	C9 H7 Cl N6
Calculated formula	C9 H7 Cl N6
SMILES	Cn1cc(c2c(Cl)ncn3nnnc23)cc1
Title of publication	Synthesis and Cytotoxic and Antiviral Profiling of Pyrrolo- and Furo-Fused 7-Deazapurine Ribonucleosides.
Authors of publication	Tokarenko, Anna; Lišková, Barbora; Smoleń, Sabina; Táborská, Natálie; Tichý, Michal; Gurská, Soňa; Perlíková, Pavla; Frydrych, Ivo; Tloušt'ová, Eva; Znojek, Pawel; Mertlíková-Kaiserová, Helena; Poštová Slavětínská, Lenka; Pohl, Radek; Klepetářová, Blanka; Khalid, Noor-Ul-Ain; Wenren, Yiqian; Laposa, Rebecca R.; Džubák, Petr; Hajdúch, Marián; Hocek, Michal
Journal of publication	Journal of medicinal chemistry
Year of publication	2018
Journal volume	61
Journal issue	20
Pages of publication	9347 - 9359
a	5.436 ± 0.004 Å
b	9.003 ± 0.006 Å
c	21.664 ± 0.012 Å
α	90°
β	90°
γ	90°
Cell volume	1060.2 ± 1.2 Å³
Cell temperature	180 K
Ambient diffraction temperature	180 K
Number of distinct elements	4
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0432
Residual factor for significantly intense reflections	0.0296
Weighted residual factors for all reflections	0.0411
Weighted residual factors for significantly intense reflections	0.0299
Weighted residual factors for all reflections included in the refinement	0.0299
Goodness-of-fit parameter for all reflections included in the refinement	1.1252
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
234042 (current)	2019-11-23	cif/ Adding structures of 1553278 via cif-deposit CGI script.	1553278.cif