Information card for entry 1555169

Structure parameters

• Formula: C25 H22 N2 O6 Si
• Calculated formula: C25 H22 N2 O6 Si
• SMILES: [Si]1(C(=C([C@H](OC(=O)c2cc(N(=O)=O)cc(N(=O)=O)c2)C1)c1ccccc1)c1ccccc1)(C)C
• Title of publication: Synthesis of silacyclopent-2-en-4-ols via intramolecular [2 + 2] photocycloaddition of benzoyl(allyl)silanes
• Authors of publication: Vale, João R.; Valkonen, Arto; Afonso, Carlos A. M.; Candeias, Nuno R.
• Journal of publication: Organic Chemistry Frontiers
• Year of publication: 2019
• Journal volume: 6
• Journal issue: 22
• Pages of publication: 3793
• a: 5.9864 ± 0.0001 Å
• b: 18.2027 ± 0.0004 Å
• c: 21.5323 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2346.35 ± 0.08 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0383
• Residual factor for significantly intense reflections: 0.0344
• Weighted residual factors for significantly intense reflections: 0.0848
• Weighted residual factors for all reflections included in the refinement: 0.0875
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No