Information card for entry 1548864

Structure parameters

• Formula: C42.45 H36.9 Cl0.9 N O2 P
• Calculated formula: C42.4489 H36.8978 Cl0.8978 N O2 P
• SMILES: ClCCl.P1(Oc2ccc3ccccc3c2c2c3ccccc3ccc2O1)N([C@@H](c1cccc2ccccc12)c1c(cc(cc1)C)C)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: 24.2085 ± 0.0003 Å
• b: 16.0031 ± 0.0002 Å
• c: 8.8283 ± 0.0001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3420.18 ± 0.07 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 6
• Space group number: 18
• Hermann-Mauguin space group symbol: P 21 21 2
• Hall space group symbol: P 2 2ab
• Residual factor for all reflections: 0.0375
• Residual factor for significantly intense reflections: 0.0358
• Weighted residual factors for all reflections: 0.0949
• Weighted residual factors for significantly intense reflections: 0.0929
• Weighted residual factors for all reflections included in the refinement: 0.0949
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0024
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No