Information card for entry 4024684

Structure parameters

• Formula: C34 H38 O4 S4
• Calculated formula: C34 H38 O4 S4
• SMILES: S(CC)/C(=C\1[C@H]([C@H]2[C@H]([C@@H](C1=O)C(=C(C2=O)C(=O)C(=O)SCC)SCC)c1ccc(cc1)C)c1ccc(cc1)C)SCC.S(CC)/C(=C\1[C@@H]([C@@H]2[C@@H]([C@H](C1=O)C(=C(C2=O)C(=O)C(=O)SCC)SCC)c1ccc(cc1)C)c1ccc(cc1)C)SCC
• Title of publication: A Synthetic Strategy for Polyfunctionalized Bicyclo[3.3.1]nonanes Based on a Tandem Three-Component [3 + 2] Cycloaddition of α-Cinnamoyl Ketene-S,S-acetals with Oxalyl Chloride
• Authors of publication: Yu-Long Zhao; Li Chen; Shao-Chun Yang; Cui Tian; Qun Liu
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2009
• Journal volume: 74
• Pages of publication: 5622 - 5625
• a: 17.519 ± 0.004 Å
• b: 9.402 ± 0.0019 Å
• c: 20.893 ± 0.004 Å
• α: 90°
• β: 97.238 ± 0.004°
• γ: 90°
• Cell volume: 3414 ± 1.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1583
• Residual factor for significantly intense reflections: 0.1054
• Weighted residual factors for significantly intense reflections: 0.3049
• Weighted residual factors for all reflections included in the refinement: 0.3612
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No