Information card for entry 7153320

Structure parameters

• Formula: C19 H19 Cl2 N3 O3
• Calculated formula: C19 H19 Cl2 N3 O3
• SMILES: O=C1N([C@H](N2[C@H]1CCC2)c1ccc(N(=O)=O)cc1)c1ccccc1.C(Cl)Cl
• 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: 9.8341 ± 0.0004 Å
• b: 8.8407 ± 0.0004 Å
• c: 11.5844 ± 0.0006 Å
• α: 90°
• β: 98.936 ± 0.003°
• γ: 90°
• Cell volume: 994.93 ± 0.08 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0715
• Residual factor for significantly intense reflections: 0.0614
• Weighted residual factors for significantly intense reflections: 0.1745
• Weighted residual factors for all reflections included in the refinement: 0.1867
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No