Information card for entry 7150178

Structure parameters

• Common name: 5-Acetyl-3-(4-methylphenyl)-1,3,4-thiadiazol-2(3H)-one
• Formula: C22 H20 N4 O4 S2
• Calculated formula: C22 H20 N4 O4 S2
• SMILES: O=C1SC(=NN1c1ccc(cc1)C)C(=O)C
• Title of publication: 3-Mercaptopropionic acid-nitrile imine adducts. An unprecedented cyclization into 1,3,4-thiadiazol-2(3H)-ones and -2(3H)-thiones.
• Authors of publication: Zahra, Jalal A.; Abu Thaher, Bassam A.; El-Abadelah, Mustafa M; Boese, Roland
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2005
• Journal volume: 3
• Journal issue: 14
• Pages of publication: 2599 - 2603
• a: 11.9376 ± 0.0016 Å
• b: 14.0036 ± 0.0019 Å
• c: 13.9101 ± 0.0019 Å
• α: 90°
• β: 107.916 ± 0.002°
• γ: 90°
• Cell volume: 2212.6 ± 0.5 ų
• Cell temperature: 203 ± 2 K
• Ambient diffraction temperature: 203 ± 2 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: 0.053
• Residual factor for significantly intense reflections: 0.0388
• Weighted residual factors for significantly intense reflections: 0.1007
• Weighted residual factors for all reflections included in the refinement: 0.1141
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No