Information card for entry 2311163

Structure parameters

• Chemical name: 2-(4-Oxo-3-phenyl-1,3-thiazolidin-2-ylidene)propanedinitrile
• Formula: C12 H7 N3 O S
• Calculated formula: C12 H7 N3 O S
• SMILES: S1C(N(C(=O)C1)c1ccccc1)=C(C#N)C#N
• Title of publication: 2-(4-Oxo-3-phenyl-1,3-thia-zolidin-2-yl-idene)propanedi-nitrile.
• Authors of publication: Akkurt, Mehmet; El-Saghier, Ahmed M M; Younes, Sabry H. H.; Horton, Peter N.; Albayati, Mustafa R.
• Journal of publication: Acta crystallographica. Section E, Structure reports online
• Year of publication: 2013
• Journal volume: 69
• Journal issue: Pt 8
• Pages of publication: o1313
• a: 16.979 ± 0.009 Å
• b: 9.407 ± 0.005 Å
• c: 7.034 ± 0.004 Å
• α: 90°
• β: 103.927 ± 0.011°
• γ: 90°
• Cell volume: 1090.5 ± 1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0228
• Residual factor for significantly intense reflections: 0.0224
• Weighted residual factors for significantly intense reflections: 0.0606
• Weighted residual factors for all reflections included in the refinement: 0.0608
• Goodness-of-fit parameter for all reflections included in the refinement: 1.075
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No