Information card for entry 7117278

Structure parameters

• Formula: C39 H42 Cl2 N O6 P
• Calculated formula: C39 H42 Cl2 N O6 P
• SMILES: [NH+]1(CC[C@@H]([C@H](C1)C)C(=O)OC(C)(C)C)Cc1ccccc1.P1(=O)([O-])Oc2ccc3ccccc3c2c2c(O1)ccc1ccccc21.ClCCl
• Title of publication: Regioselectivity switch in chiral amine-catalysed asymmetric addition of aldehydes to reactive enals
• Authors of publication: Taichi Kano; Hiroki Maruyama; Ryu Sakamoto; Keiji Maruoka
• Journal of publication: Chem.Commun.
• Year of publication: 2015
• Journal volume: 51
• Pages of publication: 10062
• a: 9.921 ± 0.003 Å
• b: 16.32 ± 0.004 Å
• c: 11.549 ± 0.003 Å
• α: 90°
• β: 97.356 ± 0.005°
• γ: 90°
• Cell volume: 1854.5 ± 0.9 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0629
• Residual factor for significantly intense reflections: 0.0518
• Weighted residual factors for significantly intense reflections: 0.1233
• Weighted residual factors for all reflections included in the refinement: 0.1357
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No