Information card for entry 7152953

Structure parameters

• Formula: C26 H28 N4 O2
• Calculated formula: C26 H28 N4 O2
• SMILES: O=C1NC[C@@H]2N([C@H]1Cc1c2[nH]c2c1cccc2)C1(CCC1)C(=O)NCCc1ccccc1
• 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: 6.8229 ± 0.0001 Å
• b: 19.0016 ± 0.0003 Å
• c: 8.4335 ± 0.0001 Å
• α: 90°
• β: 92.391 ± 0.0007°
• γ: 90°
• Cell volume: 1092.42 ± 0.03 ų
• Cell temperature: 123 ± 1 K
• Ambient diffraction temperature: 123 ± 1 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0239
• Residual factor for significantly intense reflections: 0.0236
• Weighted residual factors for significantly intense reflections: 0.0604
• Weighted residual factors for all reflections included in the refinement: 0.0606
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No