Information card for entry 7154141

Structure parameters

• Formula: C29 H30 F6 I N3 O3.5 P
• Calculated formula: C29 H30 F6 I N3 O3.5 P
• SMILES: Ic1ccc(/C=C/C=[N+]2[C@@](N(C(=O)[C@@H]2Cc2ccccc2)C)(C)c2ccc(N(=O)=O)cc2)cc1.[P](F)(F)(F)(F)(F)[F-].O(CC)CC
• Title of publication: Improving catalyst activity in secondary amine catalysed transformations.
• Authors of publication: Brazier, John B.; Gibbs, Timothy J. K.; Rowley, Julian H.; Samulis, Leopold; Yau, Sze Chak; Kennedy, Alan R.; Platts, James A.; Tomkinson, Nicholas C. O.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2015
• Journal volume: 13
• Journal issue: 1
• Pages of publication: 133 - 141
• a: 10.4383 ± 0.0004 Å
• b: 16.5706 ± 0.0007 Å
• c: 18.8976 ± 0.0009 Å
• α: 86.399 ± 0.004°
• β: 86.024 ± 0.004°
• γ: 73.657 ± 0.004°
• Cell volume: 3125.9 ± 0.2 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0735
• Residual factor for significantly intense reflections: 0.0564
• Weighted residual factors for significantly intense reflections: 0.1354
• Weighted residual factors for all reflections included in the refinement: 0.1501
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No