Information card for entry 7116889

Structure parameters

• Chemical name: compound 2p
• Formula: C29 H31 N O3
• Calculated formula: C29 H31 N O3
• SMILES: O(c1cccc2n(C)cc([C@H]([C@H]3OC(CC3)(C)C)c3c(O)cccc3)c12)Cc1ccccc1.O(c1cccc2n(C)cc([C@@H]([C@@H]3OC(CC3)(C)C)c3c(O)cccc3)c12)Cc1ccccc1
• Title of publication: Hypervalent iodine mediated alkene difunctionalization of vinylphenols: diastereoselective synthesis of substituted indoles and indolizines
• Authors of publication: Kai Zhang; Hang Wang; Jingfeng Zheng; Lei Yu; Hanfeng Ding
• Journal of publication: Chem.Commun.
• Year of publication: 2015
• Journal volume: 51
• Pages of publication: 6399
• a: 13.186 ± 0.003 Å
• b: 14.909 ± 0.003 Å
• c: 12.985 ± 0.003 Å
• α: 90°
• β: 110.29 ± 0.03°
• γ: 90°
• Cell volume: 2394.3 ± 1 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 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: 0.1351
• Residual factor for significantly intense reflections: 0.0788
• Weighted residual factors for significantly intense reflections: 0.2067
• Weighted residual factors for all reflections included in the refinement: 0.3089
• Goodness-of-fit parameter for all reflections included in the refinement: 1.129
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No