Information card for entry 8103229

Structure parameters

• Chemical name: (2Z,5Z)-3-allyl-5-(4-(methylthio)benzylidene)-2- (p-tolylimino)thiazolidin-4-one
• Formula: C21 H20 N2 O S2
• Calculated formula: C21 H20 N2 O S2
• SMILES: C(=C\1C(=O)N(/C(=N/c2ccc(C)cc2)S1)CC=C)\c1ccc(cc1)SC
• Title of publication: Crystal structure of (2Z,5Z)-3-allyl-5-(4-(methylthio)-benzylidene)-2-(p-tolylimino)thiazolidin-4-one, C21H20N2OS2
• Authors of publication: Manouchehr Mamaghani; Maryam Saffari Joshari; Khalil Tabatabaeian; Farhad Shirini; Hamid Reza Khavasi
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2011
• Journal volume: 226
• Journal issue: 4
• Pages of publication: 618
• a: 16.196 ± 0.003 Å
• b: 8.2564 ± 0.001 Å
• c: 16.173 ± 0.003 Å
• α: 90°
• β: 111.754 ± 0.013°
• γ: 90°
• Cell volume: 2008.6 ± 0.6 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.1903
• Residual factor for significantly intense reflections: 0.0842
• Weighted residual factors for significantly intense reflections: 0.1636
• Weighted residual factors for all reflections included in the refinement: 0.2041
• 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: No
• Has Fobs: No