Information card for entry 7115541

Structure parameters

• Formula: C16 H20 N2 O2
• Calculated formula: C16 H20 N2 O2
• SMILES: c1ccccc1CC[C@H]1CC(=O)N2C(CC(=O)N12)(C)C
• Title of publication: Organocatalysed multicomponent synthesis of pyrazolidinones: Meldrum's acid approach
• Authors of publication: Etienne Pair; Christophe Berini; Romain Noel; Morgane Sanselme; Vincent Levacher; Jean-Francois Briere
• Journal of publication: Chem.Commun.
• Year of publication: 2014
• Journal volume: 50
• Pages of publication: 10218
• a: 6.1563 ± 0.0013 Å
• b: 8.2068 ± 0.0017 Å
• c: 14.895 ± 0.003 Å
• α: 90°
• β: 100.888 ± 0.003°
• γ: 90°
• Cell volume: 739 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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: 0.0743
• Residual factor for significantly intense reflections: 0.0561
• Weighted residual factors for significantly intense reflections: 0.1288
• Weighted residual factors for all reflections included in the refinement: 0.1345
• Goodness-of-fit parameter for all reflections included in the refinement: 1.325
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No