Information card for entry 4033427

Structure parameters

• Formula: C21 H30 N4 O5
• Calculated formula: C21 H30 N4 O5
• SMILES: O=C1NCCC(=O)NCCCCN(C1C(C)(C)C)C(=O)Cc1ccc(N(=O)=O)cc1
• Title of publication: Two-Step Macrocycle Synthesis by Classical Ugi Reaction.
• Authors of publication: Abdelraheem, Eman M. M.; Khaksar, Samad; Kurpiewska, Katarzyna; Kalinowska-Tłuścik, Justyna; Shaabani, Shabnam; Dömling, Alexander
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2018
• Journal volume: 83
• Journal issue: 3
• Pages of publication: 1441 - 1447
• a: 14.377 ± 0.0004 Å
• b: 16.1729 ± 0.0004 Å
• c: 9.375 ± 0.0002 Å
• α: 90°
• β: 91.987 ± 0.003°
• γ: 90°
• Cell volume: 2178.54 ± 0.09 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 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: 0.0835
• Residual factor for significantly intense reflections: 0.0525
• Weighted residual factors for significantly intense reflections: 0.1155
• Weighted residual factors for all reflections included in the refinement: 0.1336
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No