Information card for entry 1506288

Structure parameters

• Formula: C7 H10 Cl3 N3 O S
• Calculated formula: C7 H10 Cl3 N3 O S
• SMILES: C(=O)(C(C(=S)NC)C#N)NC.C(Cl)(Cl)Cl
• 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: 9.2416 ± 0.001 Å
• b: 8.772 ± 0.0009 Å
• c: 15.567 ± 0.0016 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1262 ± 0.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0397
• Residual factor for significantly intense reflections: 0.0389
• Weighted residual factors for significantly intense reflections: 0.0952
• Weighted residual factors for all reflections included in the refinement: 0.0958
• Goodness-of-fit parameter for all reflections included in the refinement: 1.124
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No