Information card for entry 2005045

Structure parameters

• Chemical name: (S~1~,S~2~,R~4~,S~S~)-Benzyl 3,3-diethoxycarbonyl-2-(p-tolylsulfinyl)- bicyclo[2.2.1]hept-5-ene-2-carboxylate
• Formula: C28 H30 O7 S
• Calculated formula: C28 H30 O7 S
• SMILES: S(=O)([C@]1([C@@H]2C=C[C@H](C1(C(=O)OCC)C(=O)OCC)C2)C(=O)OCc1ccccc1)c1ccc(cc1)C
• Title of publication: The Diels‒Alder Adduct of an Enantiopure Sulfinyl Trialkoxycarbonyl Ethene and Cyclopentadiene
• Authors of publication: Alonso, I.; López-Solera, I.; Raithby, P. R.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1996
• Journal volume: 52
• Journal issue: 6
• Pages of publication: 1548 - 1550
• a: 8.738 ± 0.002 Å
• b: 9.998 ± 0.002 Å
• c: 15.307 ± 0.003 Å
• α: 90°
• β: 91.02 ± 0.03°
• γ: 90°
• Cell volume: 1337 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0604
• Residual factor for significantly intense reflections: 0.0505
• Weighted residual factors for all reflections: 0.1391
• Weighted residual factors for significantly intense reflections: 0.129
• Goodness-of-fit parameter for all reflections: 1.04
• Goodness-of-fit parameter for significantly intense reflections: 1.065
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No