Information card for entry 4033426

Structure parameters

• Formula: C18 H27 N3 O4 S
• Calculated formula: C18 H27 N3 O4 S
• SMILES: S1CCN(CC(=O)NCCC(=O)NCC1)C(=O)Cc1ccccc1.CO
• 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: 4.8449 ± 0.0003 Å
• b: 23.9147 ± 0.0013 Å
• c: 8.5862 ± 0.0006 Å
• α: 90°
• β: 105.37 ± 0.007°
• γ: 90°
• Cell volume: 959.25 ± 0.11 ų
• Cell temperature: 129.95 ± 0.1 K
• Ambient diffraction temperature: 129.95 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0717
• Residual factor for significantly intense reflections: 0.0598
• Weighted residual factors for significantly intense reflections: 0.148
• Weighted residual factors for all reflections included in the refinement: 0.1629
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No