Information card for entry 7064408

Structure parameters

• Formula: C7 H4 N2 O3 S
• Calculated formula: C7 H4 N2 O3 S
• Title of publication: Synthesis and multiscale computational analysis of 6-nitrobenzoxazole-2-thione: electronic structure, intermolecular interactions, and predicted protease inhibition
• Authors of publication: Jebbari, Said; Omari, Mohamed; Fouad, Mohammed Riad; Mohammad-Salim, Haydar; Alaqarbeh, Marwa; Ben Ahmed, Ali; Tounsi, Abdessamad; Harrad, Mohamed Anouar
• Journal of publication: New Journal of Chemistry
• Year of publication: 2026
• a: 4.5721 ± 0.0002 Å
• b: 15.6411 ± 0.0007 Å
• c: 10.7748 ± 0.0005 Å
• α: 90°
• β: 98.719 ± 0.002°
• γ: 90°
• Cell volume: 761.63 ± 0.06 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0359
• Residual factor for significantly intense reflections: 0.0273
• Weighted residual factors for significantly intense reflections: 0.0759
• Weighted residual factors for all reflections included in the refinement: 0.0785
• Goodness-of-fit parameter for all reflections included in the refinement: 1.104
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No