Information card for entry 7061611

Structure parameters

• Formula: C20 H27 N5 O4
• Calculated formula: C20 H27 N5 O4
• SMILES: N([C@H]1CCCC[C@@H]1NC(=O)OC(C)(C)C)C(=O)/C=C/n1nn(=O)c2c1cccc2
• 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: 7.8627 ± 0.0004 Å
• b: 10.6927 ± 0.0005 Å
• c: 24.4593 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2056.38 ± 0.17 ų
• Cell temperature: 204 ± 2 K
• Ambient diffraction temperature: 204 ± 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: 0.052
• Residual factor for significantly intense reflections: 0.049
• Weighted residual factors for significantly intense reflections: 0.1367
• Weighted residual factors for all reflections included in the refinement: 0.1415
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No