Information card for entry 2243082

Structure parameters

• Common name: 4-(5-Acetamido-3-acetyl-2-methyl-2,3-dihydro-1,3,4-thiadiazol-2-yl)phenyl isobutyrate 0.25-hydrate
• Chemical name: 4-(5-Acetamido-3-acetyl-2-methyl-2,3-dihydro-1,3,4-thiadiazol-2-yl)phenyl 2-methylpropanoate 0.25-hydrate
• Formula: C17 H21.5 N3 O4.25 S
• Calculated formula: C17 H21.5 N3 O4.25 S
• Title of publication: The crystal structures and Hirshfeld surface analyses of four 3,5-diacetyl-2-methyl-2,3-dihydro-1,3,4-thiadiazol-2-yl derivatives
• Authors of publication: NizamMohideen, M.; Syed Abuthahir, S.; Viswanathan, V.; Velmurugan, D.; Karthik Ananth, M.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2019
• Journal volume: 75
• Journal issue: 10
• Pages of publication: 1436 - 1444
• a: 6.7802 ± 0.0001 Å
• b: 17.2671 ± 0.0004 Å
• c: 17.3089 ± 0.0004 Å
• α: 108.224 ± 0.001°
• β: 99.084 ± 0.001°
• γ: 96.72 ± 0.001°
• Cell volume: 1870.5 ± 0.07 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0718
• Residual factor for significantly intense reflections: 0.053
• Weighted residual factors for significantly intense reflections: 0.1503
• Weighted residual factors for all reflections included in the refinement: 0.1686
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No