Information card for entry 7115542

Structure parameters

• Formula: C16 H19 Br N2 O2
• Calculated formula: C16 H19 Br N2 O2
• SMILES: c1cc(ccc1CC[C@@H]1CC(=O)N2C(CC(=O)N12)(C)C)Br
• 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: 6.137 ± 0.002 Å
• b: 8.934 ± 0.003 Å
• c: 14.27 ± 0.005 Å
• α: 90°
• β: 99.976 ± 0.006°
• γ: 90°
• Cell volume: 770.6 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0529
• Residual factor for significantly intense reflections: 0.0381
• Weighted residual factors for significantly intense reflections: 0.0817
• Weighted residual factors for all reflections included in the refinement: 0.086
• Goodness-of-fit parameter for all reflections included in the refinement: 0.93
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No