Information card for entry 7061610

Structure parameters

• Formula: C17 H24 N2 O5
• Calculated formula: C17 H24 N2 O5
• SMILES: N(/C=C1/C(=O)OC=CC1=O)[C@H]1CCCC[C@@H]1NC(=O)OC(C)(C)C
• 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: 10.0606 ± 0.0002 Å
• b: 11.7335 ± 0.0002 Å
• c: 15.8113 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1866.46 ± 0.06 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0432
• Residual factor for significantly intense reflections: 0.0398
• Weighted residual factors for significantly intense reflections: 0.1116
• Weighted residual factors for all reflections included in the refinement: 0.1161
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No