Information card for entry 4112755

Structure parameters

• Formula: C25 H27 N O5
• Calculated formula: C25 H25 N O5
• SMILES: O=C([C@H](O)[C@@H](NC(=O)OC(C)(C)C)c1cc2c(cc1)cccc2)c1c(OC)cccc1.O=C([C@@H](O)[C@H](NC(=O)OC(C)(C)C)c1cc2c(cc1)cccc2)c1c(OC)cccc1
• Title of publication: Direct Catalytic Asymmetric Mannich-type Reaction of Hydroxyketone Using a Et2Zn/Linked-BINOL Complex: Synthesis of Either anti- or syn-β-Amino Alcohols
• Authors of publication: Shigeki Matsunaga; Takamasa Yoshida; Hiroyuki Morimoto; Naoya Kumagai; Masakatsu Shibasaki
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2004
• Journal volume: 126
• Pages of publication: 8777 - 8785
• a: 9.4052 ± 0.0008 Å
• b: 10.23 ± 0.001 Å
• c: 23.815 ± 0.002 Å
• α: 90°
• β: 97.492 ± 0.003°
• γ: 90°
• Cell volume: 2271.8 ± 0.4 ų
• Cell temperature: 298.1 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for significantly intense reflections: 0.05
• Weighted residual factors for all reflections included in the refinement: 0.13
• Goodness-of-fit parameter for all reflections included in the refinement: 0.996
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No