Information card for entry 7150846

Structure parameters

• Formula: C7 H11 N3 O S
• Calculated formula: C7 H11 N3 O S
• SMILES: C(=O)(C(C(=S)NC)C#N)N(C)C
• 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: 14.6537 ± 0.0011 Å
• b: 14.1922 ± 0.0011 Å
• c: 14.9966 ± 0.0012 Å
• α: 90°
• β: 108.831 ± 0.001°
• γ: 90°
• Cell volume: 2951.9 ± 0.4 ų
• Cell temperature: 295 ± 1 K
• Ambient diffraction temperature: 295 ± 1 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: 0.1425
• Residual factor for significantly intense reflections: 0.1047
• Weighted residual factors for significantly intense reflections: 0.1972
• Weighted residual factors for all reflections included in the refinement: 0.2133
• Goodness-of-fit parameter for all reflections included in the refinement: 1.245
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No