Information card for entry 7152954

Structure parameters

• Formula: C25 H29 N3 O2
• Calculated formula: C25 H29 N3 O2
• SMILES: O=C1N([C@@H]2N(C31CCCC3)[C@H](C(=O)NC2)Cc1ccccc1)CCc1ccccc1
• Title of publication: Various cyclization scaffolds by a truly Ugi 4-CR.
• Authors of publication: Sinha, Mantosh K.; Khoury, Kareem; Herdtweck, Eberhardt; Dömling, Alexander
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2013
• Journal volume: 11
• Journal issue: 29
• Pages of publication: 4792 - 4796
• a: 7.9993 ± 0.0002 Å
• b: 12.1497 ± 0.0002 Å
• c: 21.7198 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2110.93 ± 0.07 ų
• Cell temperature: 123 ± 1 K
• Ambient diffraction temperature: 123 ± 1 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0238
• Residual factor for significantly intense reflections: 0.0235
• Weighted residual factors for significantly intense reflections: 0.0577
• Weighted residual factors for all reflections included in the refinement: 0.0581
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No