Information card for entry 7118275

Structure parameters

• Formula: C22 H21 N O4
• Calculated formula: C22 H21 N O4
• SMILES: O=C1Nc2ccccc2[C@@H]2[C@H]([C@@H](c3ccccc3)C[C@]12C(=O)OC)C(=O)C.O=C1Nc2ccccc2[C@H]2[C@@H]([C@H](c3ccccc3)C[C@@]12C(=O)OC)C(=O)C
• 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: 9.035 ± 0.002 Å
• b: 13.258 ± 0.003 Å
• c: 16.686 ± 0.004 Å
• α: 90.402 ± 0.003°
• β: 103.495 ± 0.003°
• γ: 105.139 ± 0.003°
• Cell volume: 1871.2 ± 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: 0.0644
• Residual factor for significantly intense reflections: 0.044
• Weighted residual factors for significantly intense reflections: 0.1098
• Weighted residual factors for all reflections included in the refinement: 0.1214
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No