Information card for entry 4033428

Structure parameters

• Formula: C22 H33 N3 O3 S
• Calculated formula: C22 H33 N3 O3 S
• SMILES: S(CCC1N(CCCNC(=O)CCCCCNC1=O)C(=O)Cc1ccccc1)C
• 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: 10.2751 ± 0.0006 Å
• b: 10.9293 ± 0.0005 Å
• c: 11.4868 ± 0.0005 Å
• α: 63.848 ± 0.004°
• β: 75.238 ± 0.005°
• γ: 85.703 ± 0.004°
• Cell volume: 1118.65 ± 0.11 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1241
• Residual factor for significantly intense reflections: 0.1178
• Weighted residual factors for significantly intense reflections: 0.3688
• Weighted residual factors for all reflections included in the refinement: 0.3714
• Goodness-of-fit parameter for all reflections included in the refinement: 1.098
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No