Information card for entry 7250131

Structure parameters

• Formula: C19 H21 N5 O3 S
• Calculated formula: C19 H21 N5 O3 S
• Title of publication: Regioselective cyclocondensations with thiobarbituric acid: spirocyclic and azocine products, X-ray characterization, and antioxidant evaluation
• Authors of publication: Polo-Cuadrado, Efraín; Acosta-Quiroga, Karen; Rojas-Peña, Cristian; Rodriguez-Nuñez, Yeray A.; Blanco-Acuña, Edgard Fabián; Lopez, Jhon J.; Brito, Iván; Cisterna, Jonathan; Alderete, Joel B.; Gutiérrez, Margarita
• Journal of publication: RSC Advances
• Year of publication: 2025
• Journal volume: 15
• Journal issue: 11
• Pages of publication: 8609 - 8621
• a: 8.6243 ± 0.0006 Å
• b: 20.6113 ± 0.0013 Å
• c: 10.7734 ± 0.0007 Å
• α: 90°
• β: 102.261 ± 0.002°
• γ: 90°
• Cell volume: 1871.4 ± 0.2 ų
• Cell temperature: 297.75 K
• Ambient diffraction temperature: 297.75 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: 0.0566
• Residual factor for significantly intense reflections: 0.0438
• Weighted residual factors for significantly intense reflections: 0.1104
• Weighted residual factors for all reflections included in the refinement: 0.1192
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No