Information card for entry 7153421

Structure parameters

• Formula: C25 H28 N2 O6
• Calculated formula: C25 H28 N2 O6
• SMILES: [NH3+][C@H](C(Cc1ccccc1)Cc1ccccc1)c1ncccc1.C(=O)([C@H]([C@@H](C(=O)[O-])O)O)O
• Title of publication: Picolylamine as an organocatalyst template for highly diastereo- and enantioselective aqueous aldol reactions.
• Authors of publication: Nugent, Thomas C.; Umar, M. Naveed; Bibi, Ahtaram
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2010
• Journal volume: 8
• Journal issue: 18
• Pages of publication: 4085 - 4089
• a: 9.5396 ± 0.0019 Å
• b: 10.212 ± 0.002 Å
• c: 13.104 ± 0.003 Å
• α: 88.49 ± 0.03°
• β: 80.93 ± 0.03°
• γ: 63.76 ± 0.03°
• Cell volume: 1129.3 ± 0.5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0391
• Residual factor for significantly intense reflections: 0.0334
• Weighted residual factors for significantly intense reflections: 0.0753
• Weighted residual factors for all reflections included in the refinement: 0.0772
• Goodness-of-fit parameter for all reflections included in the refinement: 0.983
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No