Information card for entry 2012287

Structure parameters

• Common name: 3,3-Diethoxycarbonyl-2-(p-tolylsulfinyl)acrylonitrile
• Chemical name: Diethyl 2-[cyano(toluene-4-sulfinyl)methylene]propanedioate
• Formula: C16 H17 N O5 S
• Calculated formula: C16 H17 N O5 S
• SMILES: S(=O)(\C(=C(C(=O)OCC)/C(=O)OCC)C#N)c1ccc(cc1)C
• Title of publication: Diethyl 2-[cyano(toluene-4-sulfinyl)methylene]propanedioate and its Diels‒Alder adduct with cyclopentadiene
• Authors of publication: Toscano, Rubén A.; Hernández-Ortega, Simón; Ortiz, Benjamín; Sánchez-Obregón, Rubén; Walls, Fernando; Yuste, Francisco
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2001
• Journal volume: 57
• Journal issue: 11
• Pages of publication: 1313 - 1315
• a: 8.167 ± 0.002 Å
• b: 8.666 ± 0.001 Å
• c: 13.004 ± 0.002 Å
• α: 104.01 ± 0.01°
• β: 103.11 ± 0.01°
• γ: 98.4 ± 0.01°
• Cell volume: 849.8 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.088
• Residual factor for significantly intense reflections: 0.053
• Weighted residual factors for all reflections included in the refinement: 0.177
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes