Information card for entry 7152952

Structure parameters

• Formula: C21 H29 N3 O3
• Calculated formula: C21 H29 N3 O3
• SMILES: O=C1N(C(=O)[C@@]2(NCC(=O)NCCCC)[C@@H]1CCCC2)Cc1ccccc1.O=C1N(C(=O)[C@]2(NCC(=O)NCCCC)[C@H]1CCCC2)Cc1ccccc1
• 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: 10.3528 ± 0.0004 Å
• b: 10.3325 ± 0.0003 Å
• c: 18.7803 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2008.93 ± 0.12 ų
• Cell temperature: 123 ± 1 K
• Ambient diffraction temperature: 123 ± 1 K
• Number of distinct elements: 4
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0259
• Residual factor for significantly intense reflections: 0.0242
• Weighted residual factors for significantly intense reflections: 0.0609
• Weighted residual factors for all reflections included in the refinement: 0.0624
• 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