Information card for entry 7118274

Structure parameters

• Formula: C22 H21 N O4
• Calculated formula: C22 H21 N O4
• SMILES: O=C(Nc1c(/C=C/C(=O)C)cccc1)[C@]1(C(=O)OC)[C@H](c2ccccc2)C1.O=C(Nc1c(/C=C/C(=O)C)cccc1)[C@@]1(C(=O)OC)[C@@H](c2ccccc2)C1
• Title of publication: Amide-assisted intramolecular [3+2] annulation of cyclopropane ring-opening: a facile and diastereoselective access to the tricyclic core of (±)-scandine.
• Authors of publication: Xiao, Jun-An; Xia, Peng-Ju; Zhang, Xing-Yu; Chen, Xiao-Qing; Ou, Guang-Chuan; Yang, Hua
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2016
• Journal volume: 52
• Journal issue: 10
• Pages of publication: 2177 - 2180
• a: 11.0068 ± 0.0012 Å
• b: 18.8343 ± 0.0018 Å
• c: 19.829 ± 0.002 Å
• α: 72.08 ± 0.006°
• β: 89.811 ± 0.007°
• γ: 77.711 ± 0.007°
• Cell volume: 3813.1 ± 0.7 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1295
• Residual factor for significantly intense reflections: 0.0534
• Weighted residual factors for significantly intense reflections: 0.1271
• Weighted residual factors for all reflections included in the refinement: 0.172
• Goodness-of-fit parameter for all reflections included in the refinement: 0.994
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No