Crystallography Open Database

Information card for entry 1553279

Preview

Coordinates	1553279.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	4-chloro-5-methyl-5,8-dihydropyrrolo[2',3'4,5]pyrrolo[2,3-d]pyrimidine
Formula	C9 H7 Cl N4
Calculated formula	C9 H7 Cl N4
SMILES	n1cnc(c2c3n(ccc3[nH]c12)C)Cl
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	8.2465 ± 0.0004 Å
b	6.6263 ± 0.0004 Å
c	16.392 ± 0.0007 Å
α	90°
β	97.969 ± 0.002°
γ	90°
Cell volume	887.07 ± 0.08 Å³
Cell temperature	180 K
Ambient diffraction temperature	180 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	0.0323
Residual factor for significantly intense reflections	0.0304
Weighted residual factors for all reflections	0.0371
Weighted residual factors for significantly intense reflections	0.0324
Weighted residual factors for all reflections included in the refinement	0.0324
Goodness-of-fit parameter for all reflections included in the refinement	1.0661
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
234043 (current)	2019-11-23	cif/ Adding structures of 1553279 via cif-deposit CGI script.	1553279.cif