Information card for entry 7150851

Structure parameters

• Formula: C20 H21 N3 O S
• Calculated formula: C20 H21 N3 O S
• SMILES: C(=O)(C(C(=S)NC(C)C)C#N)NC(c1ccccc1)c1ccccc1
• Title of publication: Enols and thioenols of substituted cyanomonothiocarbonylmalonamides: structures, enolization vs. thioenolization, equilibria and conformations
• Authors of publication: Basheer, Ahmad; Rappoport, Zvi
• Journal of publication: Organic & Biomolecular Chemistry
• Year of publication: 2008
• Journal volume: 6
• Journal issue: 6
• Pages of publication: 1071 - 1082
• a: 12.321 ± 0.002 Å
• b: 18.376 ± 0.003 Å
• c: 9.3465 ± 0.0016 Å
• α: 90°
• β: 116.339 ± 0.003°
• γ: 90°
• Cell volume: 1896.5 ± 0.5 ų
• Cell temperature: 295 ± 1 K
• Ambient diffraction temperature: 295 ± 1 K
• Number of distinct elements: 5
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.1637
• Residual factor for significantly intense reflections: 0.0815
• Weighted residual factors for significantly intense reflections: 0.0973
• Weighted residual factors for all reflections included in the refinement: 0.1213
• Goodness-of-fit parameter for all reflections included in the refinement: 0.94
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No