Information card for entry 4038262

Structure parameters

• Formula: C25 H27 N O5
• Calculated formula: C25 H27 N O5
• SMILES: O1[C@H]2N(CCc3c2cccc3)[C@H](C1(C(=O)OCC)C(=O)OCC)/C=C/c1ccccc1.O1[C@@H]2N(CCc3c2cccc3)[C@@H](C1(C(=O)OCC)C(=O)OCC)/C=C/c1ccccc1
• Title of publication: Construction of 1,3-Oxazolidines through a Three-Component [3+2] Cycloaddition of Tetrahydroisoquinolines, Aldehydes, and Ethyl Ketomalonate.
• Authors of publication: Wu, Xiang; Zhu, Zheng-Hao; He, Hao; Ren, Lei; Zhu, Cheng-Feng; Li, You-Gui
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2020
• Journal volume: 85
• Journal issue: 9
• Pages of publication: 6216 - 6224
• a: 14.9657 ± 0.0002 Å
• b: 8.176 ± 0.0001 Å
• c: 18.5717 ± 0.0003 Å
• α: 90°
• β: 106.865 ± 0.001°
• γ: 90°
• Cell volume: 2174.69 ± 0.05 ų
• Cell temperature: 170 ± 2 K
• Ambient diffraction temperature: 170.02 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.041
• Residual factor for significantly intense reflections: 0.0369
• Weighted residual factors for significantly intense reflections: 0.0911
• Weighted residual factors for all reflections included in the refinement: 0.0948
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 1.34139 Å
• Diffraction radiation type: GaKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No