Information card for entry 7128864

Structure parameters

• Formula: C22 H30 N2 O2
• Calculated formula: C22 H30 N2 O2
• SMILES: O=C1N([C@@H]([C@@H]2[C@H]1CCCC2)C(=O)NC1CCCCC1)Cc1ccccc1.O=C1N([C@H]([C@H]2[C@@H]1CCCC2)C(=O)NC1CCCCC1)Cc1ccccc1
• Title of publication: Cu(OTf)₂ catalyzed Ugi-type reaction of <i>N</i>,<i>O</i>-acetals with isocyanides for the synthesis of pyrrolidinyl and piperidinyl 2-carboxamides.
• Authors of publication: Mao, Zhuo-Ya; Nie, Xiao-Di; Feng, Yi-Man; Si, Chang-Mei; Wei, Bang-Guo; Lin, Guo-Qiang
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2021
• Journal volume: 57
• Journal issue: 73
• Pages of publication: 9248 - 9251
• a: 9.9031 ± 0.0014 Å
• b: 9.9209 ± 0.0015 Å
• c: 10.8025 ± 0.0014 Å
• α: 72.827 ± 0.004°
• β: 89.188 ± 0.004°
• γ: 78.782 ± 0.005°
• Cell volume: 993.6 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0787
• Residual factor for significantly intense reflections: 0.0574
• Weighted residual factors for significantly intense reflections: 0.1469
• Weighted residual factors for all reflections included in the refinement: 0.1651
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No