Information card for entry 4024683

Structure parameters

• Formula: C28 H30 O6 S4
• Calculated formula: C28 H30 O6 S4
• SMILES: S(CC)C(SCC)=C1C(=C/C(c2occc2)C(=C(SCC)SCC)C(=O)/C=C\c2occc2)/OC(=O)C1=O
• 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: 8.7052 ± 0.001 Å
• b: 9.854 ± 0.0012 Å
• c: 18.635 ± 0.002 Å
• α: 99.85 ± 0.002°
• β: 97.48 ± 0.002°
• γ: 104.845 ± 0.002°
• Cell volume: 1496.8 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0949
• Residual factor for significantly intense reflections: 0.0627
• Weighted residual factors for significantly intense reflections: 0.1419
• Weighted residual factors for all reflections included in the refinement: 0.1648
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No