Information card for entry 4032878

Structure parameters

• Formula: C28 H25 N O3
• Calculated formula: C28 H25 N O3
• SMILES: O=C1N(CC2=C1O[C@@H]1O[C@@H](C[C@@H]1[C@H]2c1ccccc1)c1ccccc1)Cc1ccccc1
• Title of publication: Asymmetric Organocatalytic One-Pot, Two-Step Sequential Process to Synthesize Chiral Acetal-Containing Polycyclic Derivatives from Cyclic Hemiacetals and Enones.
• Authors of publication: Liu, Chao; Liu, Yan-Kai
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2017
• Journal volume: 82
• Journal issue: 19
• Pages of publication: 10450 - 10460
• a: 8.631 ± 0.0004 Å
• b: 6.1744 ± 0.0003 Å
• c: 20.4789 ± 0.001 Å
• α: 90°
• β: 101.241 ± 0.001°
• γ: 90°
• Cell volume: 1070.41 ± 0.09 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0278
• Residual factor for significantly intense reflections: 0.0277
• Weighted residual factors for significantly intense reflections: 0.0738
• Weighted residual factors for all reflections included in the refinement: 0.0739
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No