Information card for entry 2238022

Structure parameters

• Chemical name: <i>N</i>-[4-Acetyl-5-(4-fluorophenyl)-4,5-dihydro-1,3,4-thiadiazol-2-yl]acetamide
• Formula: C12 H12 F N3 O2 S
• Calculated formula: C12 H12 F N3 O2 S
• SMILES: CC(=O)N1N=C(SC1c1ccc(cc1)F)NC(=O)C
• Title of publication: <i>N</i>-[4-Acetyl-5-(4-fluorophenyl)-4,5-dihydro-1,3,4-thiadiazol-2-yl]acetamide
• Authors of publication: Kavitha, H. D.; Marganakop, Sheetal B.; Kamble, Ravindra R.; Roopashree, K. R.; Devarajegowda, H. C.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 5
• Pages of publication: o701 - o702
• a: 9.5061 ± 0.0006 Å
• b: 11.2152 ± 0.0007 Å
• c: 12.7752 ± 0.0007 Å
• α: 90°
• β: 101.823 ± 0.004°
• γ: 90°
• Cell volume: 1333.11 ± 0.14 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• 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: 0.0466
• Residual factor for significantly intense reflections: 0.0407
• Weighted residual factors for significantly intense reflections: 0.1175
• Weighted residual factors for all reflections included in the refinement: 0.1214
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes