Information card for entry 1506286

Structure parameters

• Formula: C5.33 H6.22 N2.67 O0.89 S0.89
• Calculated formula: C5.33333 H8 N2.66667 O0.888889 S0.888889
• SMILES: S=C(NC)C(C(=O)NC)C#N
• Title of publication: The first example of isomeric solid amide and its enol.
• Authors of publication: Basheer, Ahmad; Rappoport, Zvi
• Journal of publication: Organic letters
• Year of publication: 2006
• Journal volume: 8
• Journal issue: 26
• Pages of publication: 5931 - 5934
• a: 9.397 ± 0.0007 Å
• b: 13.512 ± 0.0005 Å
• c: 13.991 ± 0.001 Å
• α: 90°
• β: 100.976 ± 0.003°
• γ: 90°
• Cell volume: 1743.97 ± 0.19 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0661
• Residual factor for significantly intense reflections: 0.0438
• Weighted residual factors for significantly intense reflections: 0.1215
• Weighted residual factors for all reflections included in the refinement: 0.1318
• Goodness-of-fit parameter for all reflections included in the refinement: 0.959
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No