Information card for entry 7161038

Structure parameters

• Formula: C22 H19 N O2 S2
• Calculated formula: C22 H19 N O2 S2
• Title of publication: Synthesis and biological study of benzothiophene-fused azaenediyne hybrids as potential anticancer agents.
• Authors of publication: Khmelevskaya, Ekaterina A.; Danilkina, Natalia A.; Silonov, Sergey A.; Tretyakov, Evgeny V.; Khlebnikov, Alexander F.; Melnikov, Vladimir E.; Nikitina, Anastasiia V.; Rumyantsev, Andrey M.; Kryukova, Mariya A.; Balova, Irina A.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2026
• Journal volume: 24
• Journal issue: 3
• Pages of publication: 617 - 629
• a: 18.4398 ± 0.0002 Å
• b: 8.1065 ± 0.0001 Å
• c: 12.0981 ± 0.0001 Å
• α: 90°
• β: 92.595 ± 0.001°
• γ: 90°
• Cell volume: 1806.6 ± 0.03 ų
• Cell temperature: 100 ± 0.14 K
• Ambient diffraction temperature: 100 ± 0.14 K
• Number of distinct elements: 5
• 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: 0.0378
• Residual factor for significantly intense reflections: 0.0353
• Weighted residual factors for significantly intense reflections: 0.095
• Weighted residual factors for all reflections included in the refinement: 0.0973
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No