Information card for entry 2012288

Structure parameters

• Common name: 3,3-Diethoxycarbonyl-2-(p-tolylsulfinyl)bicyclo[2.2.1]hept- 5-ene-2-carbonitrile
• Chemical name: Diethyl 3-cyano-3-(toluene-4-sulfinyl)bicyclo[2.2.1]hepta-5-ene-2,2-dicarboxylate
• Formula: C21 H23 N O5 S
• Calculated formula: C21 H23 N O5 S
• SMILES: S(=O)([C@@]1(C([C@@H]2C=C[C@H]1C2)(C(=O)OCC)C(=O)OCC)C#N)c1ccc(cc1)C.S(=O)([C@]1(C([C@H]2C=C[C@@H]1C2)(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: 8.458 ± 0.001 Å
• b: 15.137 ± 0.002 Å
• c: 15.93 ± 0.003 Å
• α: 90°
• β: 95.98 ± 0.02°
• γ: 90°
• Cell volume: 2028.4 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.144
• Residual factor for significantly intense reflections: 0.064
• Weighted residual factors for all reflections included in the refinement: 0.141
• Goodness-of-fit parameter for all reflections included in the refinement: 0.961
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes