Information card for entry 7104768

Structure parameters

• Formula: C23 H28 Br N O3
• Calculated formula: C23 H28 Br N O3
• SMILES: [Br-].C1CCC[N+]1(C)CCOc1ccc(cc1)C(=O)/C=C/c1ccc(cc1)OC
• 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: 10.5509 ± 0.0006 Å
• b: 25.7087 ± 0.0016 Å
• c: 8.2257 ± 0.0005 Å
• α: 90°
• β: 111.272 ± 0.001°
• γ: 90°
• Cell volume: 2079.2 ± 0.2 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0454
• Residual factor for significantly intense reflections: 0.0329
• Weighted residual factors for significantly intense reflections: 0.0747
• Weighted residual factors for all reflections included in the refinement: 0.0794
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No