Information card for entry 1506287

Structure parameters

• Formula: C6 H9 N3 O S
• Calculated formula: C6 H9 N3 O S
• SMILES: C(=C(\C(=S)NC)C#N)(NC)\O
• 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: 6.4264 ± 0.0008 Å
• b: 9.4444 ± 0.0011 Å
• c: 13.293 ± 0.0016 Å
• α: 90°
• β: 96.777 ± 0.002°
• γ: 90°
• Cell volume: 801.16 ± 0.17 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.039
• Residual factor for significantly intense reflections: 0.0376
• Weighted residual factors for significantly intense reflections: 0.1007
• Weighted residual factors for all reflections included in the refinement: 0.1019
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No