Information card for entry 7247760

Structure parameters

• Formula: C16 H11 Cl F3 N3 O S
• Calculated formula: C16 H11 Cl F3 N3 O S
• SMILES: c1(ccc(cc1)C1=NN(C(=S)O1)CNc1ccccc1C(F)(F)F)Cl
• Title of publication: A combined crystallographic and theoretical investigation of noncovalent interactions in 1,3,4-oxadiazole-2-thione-N-Mannich derivatives: in vitro bioactivity and molecular docking
• Authors of publication: Al-Wahaibi, Lamya H.; Alagappan, Kowsalya; Gomila, Rosa M.; Blacque, Olivier; Frontera, Antonio; Percino, M. Judith; El-Emam, Ali A.; Thamotharan, Subbiah
• Journal of publication: RSC Advances
• Year of publication: 2023
• Journal volume: 13
• Journal issue: 48
• Pages of publication: 34064 - 34077
• a: 4.7906 ± 0.0002 Å
• b: 13.1169 ± 0.0006 Å
• c: 25.4767 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1600.9 ± 0.12 ų
• Cell temperature: 160 ± 1 K
• Ambient diffraction temperature: 160 ± 1 K
• Number of distinct elements: 7
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0473
• Residual factor for significantly intense reflections: 0.0399
• Weighted residual factors for significantly intense reflections: 0.0994
• Weighted residual factors for all reflections included in the refinement: 0.1042
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No