Information card for entry 2015459

Structure parameters

• Chemical name: (Z)-5-(3,4,5-Trimethoxybenzylidene)-2-thioxothaolidin-2-one
• Formula: C13 H13 N O4 S2
• Calculated formula: C13 H13 N O4 S2
• SMILES: S1C(=S)NC(=O)/C1=C/c1cc(OC)c(OC)c(OC)c1
• Title of publication: Three substituted (<i>Z</i>)-5-benzylidene-2-thioxothiazolidin-4-ones: hydrogen-bonded dimers that can be effectively isolated or linked into chains either by aromatic π‒π stacking interactions or by dipolar carbonyl‒carbonyl interactions
• Authors of publication: Delgado, Paula; Quiroga, Jairo; de la Torre, Jose M.; Cobo, Justo; Low, John N.; Glidewell, Christopher
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 7
• Pages of publication: o382 - o385
• a: 10.3432 ± 0.0004 Å
• b: 10.9105 ± 0.0004 Å
• c: 13.4621 ± 0.0004 Å
• α: 100.399 ± 0.002°
• β: 91.572 ± 0.002°
• γ: 110.301 ± 0.002°
• Cell volume: 1394.73 ± 0.09 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.1354
• Residual factor for significantly intense reflections: 0.0632
• Weighted residual factors for significantly intense reflections: 0.0981
• Weighted residual factors for all reflections included in the refinement: 0.1187
• Goodness-of-fit parameter for all reflections included in the refinement: 1.004
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes