Information card for entry 7061606

Structure parameters

• Formula: C10 H9 N3 O3
• Calculated formula: C10 H9 N3 O3
• SMILES: COC(=O)/C=C/On1nnc2c1cccc2
• Title of publication: Tandem amide coupling and hydroamination: unexpected benzotriazole oxide addition to the propiolic acid triple bond
• Authors of publication: Opačak, Saša; Perić, Berislav; Gojšić, Tomislav; Čikoš, Ana; Vikić-Topić, Dražen; Kirin, Srećko I.
• Journal of publication: New Journal of Chemistry
• Year of publication: 2022
• Journal volume: 46
• Journal issue: 27
• Pages of publication: 13275 - 13285
• a: 6.3645 ± 0.0007 Å
• b: 7.7209 ± 0.0006 Å
• c: 11.7329 ± 0.0011 Å
• α: 94.916 ± 0.007°
• β: 97.452 ± 0.008°
• γ: 113.275 ± 0.009°
• Cell volume: 519.19 ± 0.09 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0533
• Residual factor for significantly intense reflections: 0.043
• Weighted residual factors for significantly intense reflections: 0.1083
• Weighted residual factors for all reflections included in the refinement: 0.1236
• Goodness-of-fit parameter for all reflections included in the refinement: 1.084
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No