Information card for entry 2243084

Structure parameters

• Chemical name: 4-(5-Acetamido-3-acetyl-2-methyl-2,3-dihydro-1,3,4-thiadiazol-2-yl)phenyl cinnamate chloroform hemisolvate
• Formula: C22.5 H21.5 Cl1.5 N3 O4 S
• Calculated formula: C22.5 H21.5 Cl1.5 N3 O4 S
• SMILES: CC(=O)N1C(C)(c2ccc(cc2)OC(=O)/C=C/c2ccccc2)SC(=N1)NC(=O)C.C(Cl)(Cl)Cl
• 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: 10.7427 ± 0.0001 Å
• b: 11.0828 ± 0.0002 Å
• c: 20.8969 ± 0.0003 Å
• α: 93.186 ± 0.001°
• β: 103.945 ± 0.004°
• γ: 98.489 ± 0.002°
• Cell volume: 2377.4 ± 0.08 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0708
• Residual factor for significantly intense reflections: 0.0581
• Weighted residual factors for significantly intense reflections: 0.184
• Weighted residual factors for all reflections included in the refinement: 0.1952
• Goodness-of-fit parameter for all reflections included in the refinement: 1.088
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes