Information card for entry 1553279

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 ų
• 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 Fobs: No