Information card for entry 7160331

Structure parameters

• Formula: C11 H14 N8 S
• Calculated formula: C11 H14 N8 S
• Title of publication: Pyrimido[5,4-<i>e</i>]azolo[1,5-<i>a</i>]pyrimidines and pyrimido[4,5-<i>e</i>][1,2,4]triazolo[5,1-<i>c</i>][1,2,4]triazines: <i>one-pot</i> multi-component synthesis and cytotoxic activity.
• Authors of publication: Bersneva, Eva V.; Savateev, Konstantin V.; Slepukhin, Pavel A.; Melekhin, Vsevolod V.; Tokhtueva, Maria D.; Rusinov, Vladimir L.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2025
• Journal volume: 23
• Journal issue: 8
• Pages of publication: 1945 - 1960
• a: 13.0522 ± 0.0013 Å
• b: 7.5876 ± 0.0012 Å
• c: 28.44 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2816.6 ± 0.7 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.1891
• Residual factor for significantly intense reflections: 0.0828
• Weighted residual factors for significantly intense reflections: 0.2002
• Weighted residual factors for all reflections included in the refinement: 0.267
• Goodness-of-fit parameter for all reflections included in the refinement: 0.999
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No