Information card for entry 2244063

Structure parameters

• Chemical name: 5-(5-Phenyl-1,2-oxazol-3-yl)-1,3,4-thiadiazol-2-amine
• Formula: C11 H8 N4 O S
• Calculated formula: C11 H8 N4 O S
• SMILES: s1c(N)nnc1c1noc(c1)c1ccccc1
• Title of publication: Crystal structure and Hirshfeld surface analysis of 5-(5-phenyl-1,2-oxazol-3-yl)-1,3,4-thiadiazol-2-amine
• Authors of publication: Nikitina, Evgeniya V.; Çelikesir, Sevim Türktekin; Akkurt, Mehmet; Petkevich, Sergey K.; Akishina, Ekaterina A.; Khrustalev, Victor N.; Mlowe, Sixberth
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2022
• Journal volume: 78
• Journal issue: 4
• Pages of publication: 453 - 457
• a: 11.142 ± 0.002 Å
• b: 7.2555 ± 0.0015 Å
• c: 27.333 ± 0.006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2209.6 ± 0.8 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0944
• Residual factor for significantly intense reflections: 0.0534
• Weighted residual factors for significantly intense reflections: 0.1088
• Weighted residual factors for all reflections included in the refinement: 0.1254
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes