Information card for entry 1553278

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 ų
• 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 Fobs: No