Information card for entry 1518723

Structure parameters

• Chemical name: 14214b
• Formula: C32 H28 O4 Si
• Calculated formula: C32 H28 O4 Si
• SMILES: [Si](c1c2C(=O)c3c(cccc3)c2c2c3c1CO[C@@H](C1=C[C@H]4[C@@]2([C@H]4[C@@H]31)C(=O)OC)c1ccccc1)(C)(C)C.[Si](c1c2C(=O)c3c(cccc3)c2c2c3c1CO[C@H](C1=C[C@@H]4[C@]2([C@@H]4[C@H]31)C(=O)OC)c1ccccc1)(C)(C)C
• Title of publication: Intramolecular [4 + 2] Trapping of a Hexadehydro-Diels-Alder (HDDA) Benzyne by Tethered Arenes.
• Authors of publication: Pogula, Vedamayee D.; Wang, Tao; Hoye, Thomas R.
• Journal of publication: Organic letters
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 4
• Pages of publication: 856 - 859
• a: 7.0418 ± 0.0005 Å
• b: 10.4998 ± 0.0008 Å
• c: 17.4226 ± 0.0012 Å
• α: 93.591 ± 0.005°
• β: 96.204 ± 0.005°
• γ: 103.663 ± 0.005°
• Cell volume: 1239.21 ± 0.16 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 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: 0.0874
• Residual factor for significantly intense reflections: 0.0653
• Weighted residual factors for significantly intense reflections: 0.1476
• Weighted residual factors for all reflections included in the refinement: 0.158
• Goodness-of-fit parameter for all reflections included in the refinement: 1.118
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No