Information card for entry 7104767

Structure parameters

• Formula: C15 H20 Br N O
• Calculated formula: C15 H20 Br N O
• SMILES: [Br-].C1CCC[N+]1(C)CC(=O)/C=C/c1ccccc1
• Title of publication: Ion-tagged pi-acidic alkene ligands promote Pd-catalysed allyl-aryl couplings in an ionic liquid.
• Authors of publication: Bäuerlein, Patrick S; Fairlamb, Ian J S; Jarvis, Amanda G; Lee, Adam F; Müller, Christian; Slattery, John M; Thatcher, Robert J; Vogt, Dieter; Whitwood, Adrian C
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2009
• Journal volume: 34
• Journal issue: 38
• Pages of publication: 5734 - 5736
• a: 10.6662 ± 0.0018 Å
• b: 13.109 ± 0.002 Å
• c: 11.3363 ± 0.0018 Å
• α: 90°
• β: 115.96 ± 0.003°
• γ: 90°
• Cell volume: 1425.2 ± 0.4 ų
• Cell temperature: 383 ± 2 K
• Ambient diffraction temperature: 383 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0481
• Residual factor for significantly intense reflections: 0.0357
• Weighted residual factors for significantly intense reflections: 0.0886
• Weighted residual factors for all reflections included in the refinement: 0.0923
• Goodness-of-fit parameter for all reflections included in the refinement: 0.985
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No