Information card for entry 1571511

Structure parameters

• Common name: 20094z
• Formula: C26 H26 O5 Si
• Calculated formula: C26 H26 O5 Si
• SMILES: [Si](c1c2CO[C@]3(C=CC(=O)[C@H]4c(c5c1C(=O)c1cc(OC)c(OC)cc51)c2[C@@H]34)C)(C)(C)C.[Si](c1c2CO[C@@]3(C=CC(=O)[C@@H]4c(c5c1C(=O)c1cc(OC)c(OC)cc51)c2[C@H]34)C)(C)(C)C
• Title of publication: Cascade reactions of HDDA-benzynes with tethered cyclohexadienones: strain-driven events originating from <i>ortho</i>-annulated benzocyclobutenes.
• Authors of publication: Chinta, Bhavani Shankar; Sneddon, Dorian S.; Hoye, Thomas R.
• Journal of publication: Chemical science
• Year of publication: 2024
• Journal volume: 15
• Journal issue: 21
• Pages of publication: 8181 - 8189
• a: 9.4544 ± 0.0005 Å
• b: 10.9663 ± 0.0007 Å
• c: 21.7055 ± 0.0013 Å
• α: 90°
• β: 102.485 ± 0.002°
• γ: 90°
• Cell volume: 2197.2 ± 0.2 ų
• Cell temperature: 125 ± 2 K
• Ambient diffraction temperature: 125 ± 2 K
• Number of distinct elements: 4
• 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: 0.0565
• Residual factor for significantly intense reflections: 0.0422
• Weighted residual factors for significantly intense reflections: 0.107
• Weighted residual factors for all reflections included in the refinement: 0.1173
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No