Information card for entry 1545518

Structure parameters

• Formula: C52 H54 N2 O5
• Calculated formula: C52 H54 N2 O5
• SMILES: ON(C(=O)CC(c1ccccc1)(c1ccccc1)c1ccccc1)[C@H]1[C@H](N(O)C(=O)CC(c2ccccc2)(c2ccccc2)c2ccccc2)CCCC1.O1CCCC1
• Title of publication: Catalytic asymmetric synthesis of CF3-substituted tertiary propargylic alcohols via direct aldol reaction of α-N3 amide
• Authors of publication: Noda, Hidetoshi; Amemiya, Fuyuki; Weidner, Karin; Kumagai, Naoya; Shibasaki, Masakatsu
• Journal of publication: Chem. Sci.
• Year of publication: 2017
• Journal volume: 8
• Journal issue: 4
• Pages of publication: 3260
• a: 10.807 ± 0.0002 Å
• b: 27 ± 0.0005 Å
• c: 28.2406 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 8240.3 ± 0.3 ų
• Cell temperature: 93 K
• Ambient diffraction temperature: 93 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: 0.1622
• Residual factor for significantly intense reflections: 0.0734
• Weighted residual factors for significantly intense reflections: 0.1752
• Weighted residual factors for all reflections included in the refinement: 0.2217
• Goodness-of-fit parameter for all reflections included in the refinement: 0.956
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No