Information card for entry 1555333

Structure parameters

• Formula: C44 H36 F4 N2 O4 Si2
• Calculated formula: C44 H36 F4 N2 O4 Si2
• SMILES: C1(=O)[C@H]2[C@H]3C=C[C@@H]([C@H]2C(=O)N1c1c(F)cccc1F)c1c3c(c2[C@@H]3C=C[C@@H]([C@H]4C(=O)N(C(=O)[C@@H]34)c3c(F)cccc3F)c2c1C#C[Si](C)(C)C)C#C[Si](C)(C)C
• Title of publication: Lewis Acid Assisted Diels-Alder Reaction with Regio- and Stereoselectivity: Anti-1,4-Adducts with Rigid Scaffolds and Their Application in Explosives Sensing.
• Authors of publication: Chen, Qi; Chen, Hao; Meng, Xiao; Ma, Yuguo
• Journal of publication: Organic letters
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 20
• Pages of publication: 5016 - 5019
• a: 6.2172 ± 0.0005 Å
• b: 11.8634 ± 0.001 Å
• c: 29.226 ± 0.002 Å
• α: 90°
• β: 94.257 ± 0.007°
• γ: 90°
• Cell volume: 2149.7 ± 0.3 ų
• Cell temperature: 180 ± 0.1 K
• Ambient diffraction temperature: 180 ± 0.1 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1105
• Residual factor for significantly intense reflections: 0.0625
• Weighted residual factors for significantly intense reflections: 0.1376
• Weighted residual factors for all reflections included in the refinement: 0.1568
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No