Information card for entry 1518724

Structure parameters

• Common name: 14239b
• Formula: C31 H28 O4 Si
• Calculated formula: C31 H28 O4 Si
• SMILES: [Si](c1c2C(=O)c3c(cccc3)c2c2c3c1CO[C@@H](C1=CC[C@@H](C2=O)[C@@H]31)c1c(OC)cccc1)(C)(C)C.[Si](c1c2C(=O)c3c(cccc3)c2c2c3c1CO[C@H](C1=CC[C@H](C2=O)[C@H]31)c1c(OC)cccc1)(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: 14.0146 ± 0.0007 Å
• b: 10.5314 ± 0.0005 Å
• c: 16.6752 ± 0.0008 Å
• α: 90°
• β: 100.775 ± 0.003°
• γ: 90°
• Cell volume: 2417.8 ± 0.2 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 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: 0.0649
• Residual factor for significantly intense reflections: 0.0484
• Weighted residual factors for significantly intense reflections: 0.1154
• Weighted residual factors for all reflections included in the refinement: 0.1273
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No