Information card for entry 1548862

Structure parameters

• Formula: C24 H30 Cl N
• Calculated formula: C24 H30 Cl N
• SMILES: [Cl-].[NH2+]([C@@H](c1cc(cc(c1)CC)CC)c1cccc2ccccc12)C(C)C
• Title of publication: Formation of quaternary centres by copper catalysed asymmetric conjugate addition to β-substituted cyclopentenones with the aid of a quantitative structure-selectivity relationship.
• Authors of publication: Ardkhean, Ruchuta; Mortimore, Mike; Paton, Robert S.; Fletcher, Stephen P.
• Journal of publication: Chemical science
• Year of publication: 2018
• Journal volume: 9
• Journal issue: 9
• Pages of publication: 2628 - 2632
• a: 8.332 ± 0.0001 Å
• b: 11.3877 ± 0.0002 Å
• c: 22.1875 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2105.2 ± 0.06 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0347
• Residual factor for significantly intense reflections: 0.0317
• Weighted residual factors for all reflections: 0.0852
• Weighted residual factors for significantly intense reflections: 0.0796
• Weighted residual factors for all reflections included in the refinement: 0.0829
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0093
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No