Information card for entry 7063804

Structure parameters

• Formula: C18 H16 N6 O S
• Calculated formula: C18 H16 N6 O S
• Title of publication: ANRORC-type reactions of azolo[1,5-a]pyrimidine-6-carbonitriles with O- and N-nucleophiles
• Authors of publication: Aminov, Semen V.; Fedotov, Victor V.; Savateev, Konstantin V.; Neymash, Artyom O.; Ulomsky, Evgeny N.; Slepukhin, Pavel A.; Rusinov, Vladimir L.
• Journal of publication: New Journal of Chemistry
• Year of publication: 2025
• Journal volume: 49
• Journal issue: 21
• Pages of publication: 8627 - 8631
• a: 6.7798 ± 0.0003 Å
• b: 10.5381 ± 0.0005 Å
• c: 24.4272 ± 0.001 Å
• α: 91.963 ± 0.003°
• β: 96.868 ± 0.003°
• γ: 93.117 ± 0.004°
• Cell volume: 1728.68 ± 0.13 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0903
• Residual factor for significantly intense reflections: 0.0553
• Weighted residual factors for significantly intense reflections: 0.1523
• Weighted residual factors for all reflections included in the refinement: 0.1848
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No