Information card for entry 2242347

Structure parameters

• Chemical name: Ethyl 2-cyano-2-(1,3-dithian-2-ylidene)acetate
• Formula: C9 H11 N O2 S2
• Calculated formula: C9 H11 N O2 S2
• SMILES: S1C(=C(C(=O)OCC)C#N)SCCC1
• Title of publication: Crystal structure of ethyl 2-cyano-2-(1,3-dithian-2-ylidene)acetate
• Authors of publication: Boukhedena, Wafia; Fiala, Abdelali; Brahim Ladouani, Hayet; Lemallem, Salah Eddine; Hamdouni, Noudjoud; Boudjada, Ali
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2018
• Journal volume: 74
• Journal issue: 1
• Pages of publication: 65 - 68
• a: 15.826 ± 0.003 Å
• b: 8.0772 ± 0.0006 Å
• c: 18.431 ± 0.002 Å
• α: 90°
• β: 111.83 ± 0.016°
• γ: 90°
• Cell volume: 2187.1 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: I 1 2/a 1
• Hall space group symbol: -I 2ya
• Residual factor for all reflections: 0.0632
• Residual factor for significantly intense reflections: 0.0488
• Weighted residual factors for significantly intense reflections: 0.1268
• Weighted residual factors for all reflections included in the refinement: 0.1376
• Goodness-of-fit parameter for all reflections included in the refinement: 1.075
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes