Information card for entry 4026894

Structure parameters

• Chemical name: (E)-2-(1-(5-oxo-1-phenyl-3-propyl-2-thioxoimidazolidin-4-yl)ethylidene)- hydrazinecarboxamide x ethanol
• Formula: C17 H25 N5 O3 S
• Calculated formula: C17 H25 N5 O3 S
• SMILES: N1(C(=S)N(C(C1=O)C(=N\NC(=O)N)\C)CCC)c1ccccc1.OCC
• Title of publication: Powerful Approach to Heterocyclic Skeletal Diversity by Sequential Three-Component Reaction of Amines, Isothiocyanates, and 1,2-Diaza-1,3-dienes
• Authors of publication: Orazio A. Attanasi; Silvia Bartoccini; Gianfranco Favi; Gianluca Giorgi; Francesca Romana Perrulli; Stefania Santeusanio
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2012
• Journal volume: 77
• Pages of publication: 1161 - 1167
• a: 8.4371 ± 0.0003 Å
• b: 8.7423 ± 0.0003 Å
• c: 14.5956 ± 0.0007 Å
• α: 105.766 ± 0.003°
• β: 98.497 ± 0.004°
• γ: 99.551 ± 0.003°
• Cell volume: 1000.39 ± 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: 0.0655
• Residual factor for significantly intense reflections: 0.0429
• Weighted residual factors for significantly intense reflections: 0.1175
• Weighted residual factors for all reflections included in the refinement: 0.1247
• Goodness-of-fit parameter for all reflections included in the refinement: 1.006
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No