Information card for entry 7061607

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: 7.555 ± 0.0002 Å
• b: 18.3095 ± 0.0005 Å
• c: 7.8064 ± 0.0003 Å
• α: 90°
• β: 105.678 ± 0.003°
• γ: 90°
• Cell volume: 1039.67 ± 0.06 ų
• Cell temperature: 246 ± 15 K
• Ambient diffraction temperature: 246 ± 15 K
• Number of distinct elements: 4
• 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: 0.0521
• Residual factor for significantly intense reflections: 0.0454
• Weighted residual factors for significantly intense reflections: 0.1244
• Weighted residual factors for all reflections included in the refinement: 0.1335
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No