Information card for entry 7154597

Structure parameters

• Chemical name: N-(tert-butyl)-1-(4-chlorophenethyl)-5-oxo-2-(pyridin-3-yl)pyrrolidine-2-carboxamide
• Formula: C22 H26 Cl N3 O2
• Calculated formula: C22 H26 Cl N3 O2
• SMILES: Clc1ccc(cc1)CCN1C(c2cnccc2)(C(=O)NC(C)(C)C)CCC1=O
• Title of publication: An efficient microwave-assisted synthesis of cotinine and iso-cotinine analogs from an Ugi-4CR approach.
• Authors of publication: Polindara-García, Luis A; Montesinos-Miguel, Dario; Vazquez, Alfredo
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2015
• Journal volume: 13
• Journal issue: 34
• Pages of publication: 9065 - 9071
• a: 10.687 ± 0.0004 Å
• b: 9.1043 ± 0.0003 Å
• c: 21.0968 ± 0.0006 Å
• α: 90°
• β: 98.623 ± 0.003°
• γ: 90°
• Cell volume: 2029.47 ± 0.12 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0532
• Residual factor for significantly intense reflections: 0.0409
• Weighted residual factors for significantly intense reflections: 0.1056
• Weighted residual factors for all reflections included in the refinement: 0.1276
• Goodness-of-fit parameter for all reflections included in the refinement: 1.115
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No