Information card for entry 7154542

Structure parameters

• Formula: C13 H10 N2 O5
• Calculated formula: C13 H10 N2 O5
• SMILES: c1(c(cc(cc1c1c(cccc1)N(=O)=O)C)N(=O)=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: 15.6137 ± 0.0004 Å
• b: 7.7484 ± 0.0002 Å
• c: 21.2252 ± 0.0005 Å
• α: 90°
• β: 110.192 ± 0.001°
• γ: 90°
• Cell volume: 2410.03 ± 0.11 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0475
• Residual factor for significantly intense reflections: 0.0448
• Weighted residual factors for significantly intense reflections: 0.1116
• Weighted residual factors for all reflections included in the refinement: 0.1131
• Goodness-of-fit parameter for all reflections included in the refinement: 1.081
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No