Information card for entry 4036196

Structure parameters

• Formula: C22 H31 N5 O3
• Calculated formula: C22 H31 N5 O3
• SMILES: O=C1NCc2ccc(OCc3nnn(c3)CCCCCC(=O)N(C1)C(C)(C)C)cc2
• Title of publication: A sequential Ugi multicomponent/Cu-catalyzed azide-alkyne cycloaddition approach for the continuous flow generation of cyclic peptoids.
• Authors of publication: Salvador, Carlos Eduardo M.; Pieber, Bartholomäus; Neu, Philipp M.; Torvisco, Ana; Kleber Z Andrade, Carlos; Kappe, C. Oliver
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2015
• Journal volume: 80
• Journal issue: 9
• Pages of publication: 4590 - 4602
• a: 16.3367 ± 0.001 Å
• b: 13.1395 ± 0.0009 Å
• c: 10.2258 ± 0.0006 Å
• α: 90°
• β: 90.818 ± 0.002°
• γ: 90°
• Cell volume: 2194.8 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.0595
• Residual factor for significantly intense reflections: 0.0455
• Weighted residual factors for significantly intense reflections: 0.1155
• Weighted residual factors for all reflections included in the refinement: 0.1239
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No