Information card for entry 7118276

Structure parameters

• Formula: C24 H27 N O3
• Calculated formula: C24 H27 N O3
• SMILES: c1cccc2c1[C@H]1[C@@](C(=O)N2)(C[C@@H]([C@]21CCCC[C@@H]2O)c1ccccc1)CO.c1cccc2c1[C@@H]1[C@](C(=O)N2)(C[C@H]([C@@]21CCCC[C@H]2O)c1ccccc1)CO
• 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: 44.225 ± 0.002 Å
• b: 11.0988 ± 0.0005 Å
• c: 15.9916 ± 0.0007 Å
• α: 90°
• β: 99.538 ± 0.002°
• γ: 90°
• Cell volume: 7740.9 ± 0.6 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296.15 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0643
• Residual factor for significantly intense reflections: 0.0416
• Weighted residual factors for significantly intense reflections: 0.0976
• Weighted residual factors for all reflections included in the refinement: 0.1081
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No