Information card for entry 7154538

Structure parameters

• Formula: C15 H16 N2 O7 S Si
• Calculated formula: C15 H16 N2 O7 S Si
• SMILES: c1(c(cccc1)[Si](C)(C)C)OS(=O)(=O)c1c(cc(cc1)N(=O)=O)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: 13.5825 ± 0.0003 Å
• b: 10.5322 ± 0.0002 Å
• c: 12.858 ± 0.0003 Å
• α: 90°
• β: 101.968 ± 0.002°
• γ: 90°
• Cell volume: 1799.4 ± 0.07 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0437
• Residual factor for significantly intense reflections: 0.0367
• Weighted residual factors for significantly intense reflections: 0.0961
• Weighted residual factors for all reflections included in the refinement: 0.1016
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No