Information card for entry 7150845

Structure parameters

• Formula: C15 H13 N3 O S
• Calculated formula: C15 H13 N3 O S
• SMILES: C(=C(C(=S)Nc1cccc2ccccc12)\C#N)(\NC)O
• 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: 4.9892 ± 0.0004 Å
• b: 19.2928 ± 0.0014 Å
• c: 14.7103 ± 0.0011 Å
• α: 90°
• β: 99.045 ± 0.001°
• γ: 90°
• Cell volume: 1398.34 ± 0.18 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0979
• Residual factor for significantly intense reflections: 0.0532
• Weighted residual factors for significantly intense reflections: 0.0865
• Weighted residual factors for all reflections included in the refinement: 0.0979
• Goodness-of-fit parameter for all reflections included in the refinement: 0.956
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No