Information card for entry 7154540

Structure parameters

• Formula: C12 H9 N O3
• Calculated formula: C12 H9 N O3
• SMILES: c1(c(cccc1)c1ccc(cc1)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: 20.5236 ± 0.0009 Å
• b: 7.6948 ± 0.0003 Å
• c: 18.8253 ± 0.0009 Å
• α: 90°
• β: 96.529 ± 0.002°
• γ: 90°
• Cell volume: 2953.7 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0465
• Residual factor for significantly intense reflections: 0.0441
• Weighted residual factors for significantly intense reflections: 0.1187
• Weighted residual factors for all reflections included in the refinement: 0.1211
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No