Information card for entry 7157665

Structure parameters

• Chemical name: 1-methyl-[1,2,4]triazolo[4,3-a]quinoline
• Formula: C11 H9 N3
• Calculated formula: C11 H9 N3
• SMILES: n12c3c(cccc3)ccc1nnc2C
• Title of publication: Nitroalkanes as electrophiles: synthesis of triazole-fused heterocycles with neuroblastoma differentiation activity.
• Authors of publication: Aksenov, Nicolai A.; Aksenov, Alexander V.; Kirilov, Nikita K.; Arutiunov, Nikolai A.; Aksenov, Dmitrii A.; Maslivetc, Vladimir; Zhao, Zhenze; Du, Liqin; Rubin, Michael; Kornienko, Alexander
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2020
• Journal volume: 18
• Journal issue: 34
• Pages of publication: 6651 - 6664
• a: 9.1934 ± 0.0005 Å
• b: 10.6902 ± 0.0005 Å
• c: 18.2767 ± 0.0008 Å
• α: 90°
• β: 100.449 ± 0.005°
• γ: 90°
• Cell volume: 1766.43 ± 0.15 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0462
• Residual factor for significantly intense reflections: 0.0401
• Weighted residual factors for significantly intense reflections: 0.1074
• Weighted residual factors for all reflections included in the refinement: 0.1147
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No