Information card for entry 7154541

Structure parameters

• Formula: C14 H16 N2 O5 S Si
• Calculated formula: C14 H16 N2 O5 S Si
• SMILES: C[Si](C)(C)c1c(=O)n(ccc1)S(=O)(=O)c1ccc(cc1)N(=O)=O
• Title of publication: Aryne generation vs. Truce-Smiles and fries rearrangements during the Kobayashi fragmentation reaction: a new bi-aryl synthesis.
• Authors of publication: Rasheed, O. K.; Hardcastle, I. R.; Raftery, J.; Quayle, P.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2015
• Journal volume: 13
• Journal issue: 29
• Pages of publication: 8048 - 8052
• a: 13.2148 ± 0.0002 Å
• b: 10.9938 ± 0.0002 Å
• c: 12.0527 ± 0.0002 Å
• α: 90°
• β: 111.879 ± 0.001°
• γ: 90°
• Cell volume: 1624.91 ± 0.05 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.0313
• Residual factor for significantly intense reflections: 0.0289
• Weighted residual factors for significantly intense reflections: 0.0791
• Weighted residual factors for all reflections included in the refinement: 0.0807
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No