Information card for entry 4037081

Structure parameters

• Formula: C34 H35 N5 O2
• Calculated formula: C34 H35 N5 O2
• SMILES: N(C(c1ccccc1)(c1ccccc1)c1ccccc1)C(CCc1ccccc1)c1nnnn1CCCC(=O)OC
• Title of publication: Artificial Macrocycles by Ugi Reaction and Passerini Ring Closure.
• Authors of publication: Abdelraheem, Eman M. M.; Kurpiewska, Katarzyna; Kalinowska-Tłuścik, Justyna; Dömling, Alexander
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2016
• Journal volume: 81
• Journal issue: 19
• Pages of publication: 8789 - 8795
• a: 12.4458 ± 0.0002 Å
• b: 10.5223 ± 0.0002 Å
• c: 21.942 ± 0.0004 Å
• α: 90°
• β: 99.439 ± 0.002°
• γ: 90°
• Cell volume: 2834.59 ± 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0555
• Residual factor for significantly intense reflections: 0.044
• Weighted residual factors for significantly intense reflections: 0.1124
• Weighted residual factors for all reflections included in the refinement: 0.1234
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No