Information card for entry 7153321

Structure parameters

• Formula: C18 H17 N3 O3
• Calculated formula: C18 H17 N3 O3
• SMILES: O=C1N([C@@H](N2[C@H]1CCC2)c1ccc(N(=O)=O)cc1)c1ccccc1
• Title of publication: Imidazolidinone intermediates in prolinamide-catalyzed aldol reactions.
• Authors of publication: Fuentes de Arriba, Angel L.; Simón, Luis; Raposo, César; Alcázar, Victoria; Sanz, Francisca; Muñiz, Francisco M; Morán, Joaquín R
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2010
• Journal volume: 8
• Journal issue: 13
• Pages of publication: 2979 - 2985
• a: 6.6712 ± 0.0002 Å
• b: 14.9403 ± 0.0004 Å
• c: 15.7482 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1569.62 ± 0.07 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 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: 0.0277
• Residual factor for significantly intense reflections: 0.0262
• Weighted residual factors for significantly intense reflections: 0.0695
• Weighted residual factors for all reflections included in the refinement: 0.0708
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No